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Items: 1 to 50 of 267

1.

Data mining of iron(II) and iron(III) bond-valence parameters, and their relevance for macromolecular crystallography.

Zheng H, Langner KM, Shields GP, Hou J, Kowiel M, Allen FH, Murshudov G, Minor W.

Acta Crystallogr D Struct Biol. 2017 Apr 1;73(Pt 4):316-325. doi: 10.1107/S2059798317000584. Epub 2017 Mar 31.

2.

Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones.

Bibelayi D, Lundemba AS, Allen FH, Galek PT, Pradon J, Reilly AM, Groom CR, Yav ZG.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Jun 1;72(Pt 3):317-25. doi: 10.1107/S2052520616003644. Epub 2016 May 13.

PMID:
27240763
3.

The Cambridge Structural Database in retrospect and prospect.

Groom CR, Allen FH.

Angew Chem Int Ed Engl. 2014 Jan 13;53(3):662-71. doi: 10.1002/anie.201306438. Epub 2014 Jan 2.

PMID:
24382699
4.

Hydrogen-bond landscapes, geometry and energetics of squaric acid and its mono- and dianions: a Cambridge Structural Database, IsoStar and computational study.

Allen FH, Cruz-Cabeza AJ, Wood PA, Bardwell DA.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2013 Oct;69(Pt 5):514-23. doi: 10.1107/S2052519213020277. Epub 2013 Sep 13.

PMID:
24056361
5.

Role of chloroform and dichloromethane solvent molecules in crystal packing: an interaction propensity study.

Allen FH, Wood PA, Galek PT.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2013 Aug;69(Pt 4):379-88. doi: 10.1107/S2052519213015078. Epub 2013 Jul 18.

PMID:
23873063
6.

The versatile role of the ethynyl group in crystal packing: an interaction propensity study.

Allen FH, Wood PA, Galek PT.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2013 Jun;69(Pt 3):281-7. doi: 10.1107/S2052519213008208. Epub 2013 May 8.

PMID:
23719472
7.

New software for statistical analysis of Cambridge Structural Database data.

Sykes RA, McCabe P, Allen FH, Battle GM, Bruno IJ, Wood PA.

J Appl Crystallogr. 2011 Aug 1;44(Pt 4):882-886. Epub 2011 Jun 8.

8.

Geometry and conformation of cyclopropane derivatives having σ-acceptor and σ-donor substituents: a theoretical and crystal structure database study.

Cruz-Cabeza AJ, Allen FH.

Acta Crystallogr B. 2012 Apr;68(Pt 2):182-8. doi: 10.1107/S0108768111054991. Epub 2012 Feb 25.

PMID:
22436917
9.

The hydrogen bond environments of 1H-tetrazole and tetrazolate rings: the structural basis for tetrazole-carboxylic acid bioisosterism.

Allen FH, Groom CR, Liebeschuetz JW, Bardwell DA, Olsson TS, Wood PA.

J Chem Inf Model. 2012 Mar 26;52(3):857-66. doi: 10.1021/ci200521k. Epub 2012 Feb 21.

PMID:
22303876
10.
11.

Conformation and geometry of cyclopropane rings having π-acceptor substituents: a theoretical and database study.

Cruz-Cabeza AJ, Allen FH.

Acta Crystallogr B. 2011 Feb;67(Pt 1):94-102. doi: 10.1107/S0108768110049517. Epub 2010 Dec 18.

PMID:
21245544
12.

Applications of the Cambridge Structural Database in chemical education.

Battle GM, Ferrence GM, Allen FH.

J Appl Crystallogr. 2010 Oct 1;43(Pt 5):1208-1223. Epub 2010 Aug 3.

13.

Bond lengths in organic and metal-organic compounds revisited: X-H bond lengths from neutron diffraction data.

Allen FH, Bruno IJ.

Acta Crystallogr B. 2010 Jun;66(Pt 3):380-6. doi: 10.1107/S0108768110012048. Epub 2010 May 15.

PMID:
20484809
14.

Universal prediction of intramolecular hydrogen bonds in organic crystals.

Galek PT, Fábián L, Allen FH.

Acta Crystallogr B. 2010 Apr;66(Pt 2):237-52. doi: 10.1107/S0108768110003988. Epub 2010 Mar 16.

PMID:
20305358
15.

Persistent hydrogen bonding in polymorphic crystal structures.

Galek PT, Fábián L, Allen FH.

Acta Crystallogr B. 2009 Feb;65(Pt 1):68-85. doi: 10.1107/S0108768108042286. Epub 2009 Jan 15.

PMID:
19155561
16.

Orthogonal dipolar interactions between amide carbonyl groups.

Fischer FR, Wood PA, Allen FH, Diederich F.

Proc Natl Acad Sci U S A. 2008 Nov 11;105(45):17290-4. doi: 10.1073/pnas.0806129105. Epub 2008 Nov 3.

17.

Interaction geometries and energies of hydrogen bonds to C[double bond]O and C[double bond]S acceptors: a comparative study.

Wood PA, Pidcock E, Allen FH.

Acta Crystallogr B. 2008 Aug;64(Pt 4):491-6. doi: 10.1107/S0108768108015437. Epub 2008 Jul 10.

PMID:
18641451
18.

Dipolar C[triple-bond]N...C[triple-bond]N interactions in organic crystal structures: database analysis and calculation of interaction energies.

Wood PA, Borwick SJ, Watkin DJ, Motherwell WD, Allen FH.

Acta Crystallogr B. 2008 Jun;64(Pt 3):393-6. doi: 10.1107/S0108768108010239. Epub 2008 May 15.

PMID:
18490829
19.

Conformational variability of molecules in different crystal environments: a database study.

Weng ZF, Motherwell WD, Allen FH, Cole JM.

Acta Crystallogr B. 2008 Jun;64(Pt 3):348-62. doi: 10.1107/S0108768108005442. Epub 2008 May 15.

PMID:
18490825
20.

Knowledge-based model of hydrogen-bonding propensity in organic crystals.

Galek PT, Fábián L, Motherwell WD, Allen FH, Feeder N.

Acta Crystallogr B. 2007 Oct;63(Pt 5):768-82. Epub 2007 Sep 14.

PMID:
17873446
21.

Librarians, crystal structures and drug design.

Allen FH, Taylor R.

Chem Commun (Camb). 2005 Nov 7;(41):5135-40. Epub 2005 Sep 30. Review.

PMID:
16228017
22.

Recurring main-chain anion-binding motifs in short polypeptides: nests.

Milner-White EJ, Nissink JW, Allen FH, Duddy WJ.

Acta Crystallogr D Biol Crystallogr. 2004 Nov;60(Pt 11):1935-42. Epub 2004 Oct 20.

PMID:
15502299
23.

Research applications of the Cambridge Structural Database (CSD).

Allen FH, Taylor R.

Chem Soc Rev. 2004 Oct 20;33(8):463-75. Epub 2004 Sep 10.

PMID:
15480471
24.

Mimicry by asx- and ST-turns of the four main types of beta-turn in proteins.

Duddy WJ, Nissink JW, Allen FH, Milner-White EJ.

Protein Sci. 2004 Nov;13(11):3051-5. Epub 2004 Sep 30.

25.

Association study of Parkin gene polymorphisms with idiopathic Parkinson disease.

Oliveira SA, Scott WK, Nance MA, Watts RL, Hubble JP, Koller WC, Lyons KE, Pahwa R, Stern MB, Hiner BC, Jankovic J, Ondo WG, Allen FH Jr, Scott BL, Goetz CG, Small GW, Mastaglia FL, Stajich JM, Zhang F, Booze MW, Reaves JA, Middleton LT, Haines JL, Pericak-Vance MA, Vance JM, Martin ER.

Arch Neurol. 2003 Jul;60(7):975-80.

PMID:
12873854
26.

Parkin mutations and susceptibility alleles in late-onset Parkinson's disease.

Oliveira SA, Scott WK, Martin ER, Nance MA, Watts RL, Hubble JP, Koller WC, Pahwa R, Stern MB, Hiner BC, Ondo WG, Allen FH Jr, Scott BL, Goetz CG, Small GW, Mastaglia F, Stajich JM, Zhang F, Booze MW, Winn MP, Middleton LT, Haines JL, Pericak-Vance MA, Vance JM.

Ann Neurol. 2003 May;53(5):624-9.

PMID:
12730996
27.

Genetic polymorphisms of the N-acetyltransferase genes and risk of Parkinson's disease.

van der Walt JM, Martin ER, Scott WK, Zhang F, Nance MA, Watts RL, Hubble JP, Haines JL, Koller WC, Lyons K, Pahwa R, Stern MB, Colcher A, Hiner BC, Jankovic J, Ondo WG, Allen FH Jr, Goetz CG, Small GW, Mastaglia F, Roses AD, Stajich JM, Booze MW, Fujiwara K, Gibson RA, Middleton LT, Scott BL, Pericak-Vance MA, Vance JM.

Neurology. 2003 Apr 8;60(7):1189-91.

PMID:
12682333
28.

Mitochondrial polymorphisms significantly reduce the risk of Parkinson disease.

van der Walt JM, Nicodemus KK, Martin ER, Scott WK, Nance MA, Watts RL, Hubble JP, Haines JL, Koller WC, Lyons K, Pahwa R, Stern MB, Colcher A, Hiner BC, Jankovic J, Ondo WG, Allen FH Jr, Goetz CG, Small GW, Mastaglia F, Stajich JM, McLaurin AC, Middleton LT, Scott BL, Schmechel DE, Pericak-Vance MA, Vance JM.

Am J Hum Genet. 2003 Apr;72(4):804-11. Epub 2003 Feb 28.

29.

4,4-Diphenyl-2,5-cyclohexadienone: four polymorphs and nineteen crystallographically independent molecular conformations.

Kumar VS, Addlagatta A, Nangia A, Robinson WT, Broder CK, Mondal R, Evans IR, Howard JA, Allen FH.

Angew Chem Int Ed Engl. 2002 Oct 18;41(20):3848-51. No abstract available. Erratum in: Angew Chem Int Ed Engl. 2002 Dec 2;41(23):4370.

PMID:
12386867
30.

CSDSymmetry: the definitive database of point-group and space-group symmetry relationships in small-molecule crystal structures.

Yao JW, Cole JC, Pidcock E, Allen FH, Howard JA, Motherwell WD.

Acta Crystallogr B. 2002 Aug;58(Pt 4):640-6. Epub 2002 Jul 30.

PMID:
12149554
31.

Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry.

Allen FH, Motherwell WD.

Acta Crystallogr B. 2002 Jun;58(Pt 3 Pt 1):407-22. Epub 2002 May 29.

PMID:
12037362
32.

The Cambridge Structural Database: a quarter of a million crystal structures and rising.

Allen FH.

Acta Crystallogr B. 2002 Jun;58(Pt 3 Pt 1):380-8. Epub 2002 May 29.

PMID:
12037359
33.

Association of single-nucleotide polymorphisms of the tau gene with late-onset Parkinson disease.

Martin ER, Scott WK, Nance MA, Watts RL, Hubble JP, Koller WC, Lyons K, Pahwa R, Stern MB, Colcher A, Hiner BC, Jankovic J, Ondo WG, Allen FH Jr, Goetz CG, Small GW, Masterman D, Mastaglia F, Laing NG, Stajich JM, Ribble RC, Booze MW, Rogala A, Hauser MA, Zhang F, Gibson RA, Middleton LT, Roses AD, Haines JL, Scott BL, Pericak-Vance MA, Vance JM.

JAMA. 2001 Nov 14;286(18):2245-50.

34.

Complete genomic screen in Parkinson disease: evidence for multiple genes.

Scott WK, Nance MA, Watts RL, Hubble JP, Koller WC, Lyons K, Pahwa R, Stern MB, Colcher A, Hiner BC, Jankovic J, Ondo WG, Allen FH Jr, Goetz CG, Small GW, Masterman D, Mastaglia F, Laing NG, Stajich JM, Slotterbeck B, Booze MW, Ribble RC, Rampersaud E, West SG, Gibson RA, Middleton LT, Roses AD, Haines JL, Scott BL, Vance JM, Pericak-Vance MA.

JAMA. 2001 Nov 14;286(18):2239-44.

PMID:
11710888
35.
36.

General method for the description, visualization and comparison of metal coordination spheres: geometrical preferences, deformations and interconversion pathways.

Yao JW, Copley RC, Howard JA, Allen FH, Motherwell WD.

Acta Crystallogr B. 2001 Jun;57(Pt 3):251-60. Epub 2001 Jun 1.

PMID:
11373382
37.

Automatic detection of molecular symmetry in the Cambridge Structural Database.

Cole JC, Yao JW, Shields GP, Motherwell WD, Allen FH, Howard JA.

Acta Crystallogr B. 2001 Feb;57(Pt 1):88-94.

PMID:
11173371
38.

Halogen trimer synthons in crystal engineering: low-temperature X-ray and neutron diffraction study of the 1:1 complex of 2,4, 6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene

Broder CK, Howard JA, Keen DA, Wilson CC, Allen FH, Jetti RK, Nangia A, Desiraju GR.

Acta Crystallogr B. 2000 Dec;56 (Pt 6):1080-4.

PMID:
11099976
39.

Crystal engineering in the gem-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O-H.O hydrogen bonds

Bilton C, Howard JA, Madhavi NN, Nangia A, Desiraju GR, Allen FH, Wilson CC.

Acta Crystallogr B. 2000 Dec;56 (Pt 6):1071-9.

PMID:
11099975
40.

Crystal engineering in the gem-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo

Madhavi NN, Desiraju GR, Bilton C, Howard JA, Allen FH.

Acta Crystallogr B. 2000 Dec;56 (Pt 6):1063-70.

PMID:
11099974
41.

Racemic 1,2-diphenylbut-3-yn-2-ol.

Madhavi NN, Desiraju GR, Bilton C, Howard JA, Allen FH.

Acta Crystallogr C. 2000 Nov;56 Pt 11:1359-60.

PMID:
11077298
42.

4-Ethynyl-4-hydroxycyclohexan-1-one and 4-ethynyl-4-hydroxy-2,3,5, 6-tetramethylcyclohexa-2,5-dien-1-one.

Bilton C, Howard JA, Madhavi NN, Desiraju GR, Allen FH.

Acta Crystallogr C. 2000 Nov;56 Pt 11:1356-8.

PMID:
11077297
43.

Graph-set and packing analysis of hydrogen-bonded networks in polyamide structures in the Cambridge Structural Database.

Motherwell WD, Shields GP, Allen FH.

Acta Crystallogr B. 2000 Oct;56 ( Pt 5):857-71. Epub 2000 Oct 1.

PMID:
11006562
44.

Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organization.

Bilton C, Allen FH, Shields GP, Howard JA.

Acta Crystallogr B. 2000 Oct;56 ( Pt 5):849-56. Epub 2000 Oct 1.

PMID:
11006561
45.
46.

Structural Science enters the electronic era.

Allen FH.

Acta Crystallogr B. 2000 Feb;56(Pt 1):1. No abstract available.

PMID:
10927326
47.

Automated assignment of graph-set descriptors for crystallographically symmetric molecules

Motherwell WD, Shields GP, Allen FH.

Acta Crystallogr B. 2000 Jun;56 (Pt 3):466-73.

PMID:
10877355
48.

The assignment and validation of metal oxidation states in the Cambridge Structural Database

Shields GP, Raithby PR, Allen FH, Motherwell WD.

Acta Crystallogr B. 2000 Jun;56 (Pt 3):455-65.

PMID:
10877354
49.

Structure correlation study of four-coordinate copper(I) and (II) complexes

Raithby PR, Shields GP, Allen FH, Motherwell WD.

Acta Crystallogr B. 2000 Jun;56 (Pt 3):444-54.

PMID:
10877353
50.

Physical growth, sexual maturation, body image and sickle cell disease.

Cepeda ML, Allen FH, Cepeda NJ, Yang YM.

J Natl Med Assoc. 2000 Jan;92(1):10-4.

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