Solving molecular crystal structures from X-ray powder diffraction data:: The challenges posed by γ-carbamazepine and chlorothiazide N,N,-dimethylformamide (1/2) solvate

被引：42

作者：

Fernandes, Philippe

Shankland, Kenneth

Florence, Alastair J.

Shankland, Norman ^{[1
]}

Johnston, Andrea

机构：

[1] Rutherford Appleton Lab, CCLRD ISIS Facil, Didcot OX11 0QX, Oxon, England

[2] Univ Strathclyde, Strathclyde Inst Pharm & Biomed Sci, Glasgow G4 0NR, Lanark, Scotland

来源：

JOURNAL OF PHARMACEUTICAL SCIENCES | 2007年 / 96卷 / 05期

基金：

英国工程与自然科学研究理事会;

关键词：

solid state; polymorphism; crystallization; hydrates/solvates; X-ray powder diffractometry; crystal structure; global optimization;

D O I：

10.1002/jps.20942

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The crystal structures of gamma-carbamazepine (Pi, Z ' = 4) and chlorothiazide N,N-dimethylformamide solvate (1/2) (P2(1)/c, Z '= 2) have been determined from synchrotron and laboratory X-ray powder diffraction data, respectively, using simulated annealing. Both structures represent a significant challenge for global optimization and the successful solutions and subsequent refinements highlight the ever-expanding range of applicability of powder diffraction to structural problems of pharmaceutical relevance. (C) 2007 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 96:1192-1202, 2007

引用

页码：1192 / 1202

页数：11

共 50 条

[41] Crystal structure of nitarsone determined from synchrotron X-ray powder diffraction data
van der Lee, A
Richez, P
Tapiero, C
JOURNAL OF MOLECULAR STRUCTURE, 2005, 743 (1-3) : 223 - 228
[42] Evaluating structures derived from X-ray powder diffraction data using entropy
Jung, D. Sisak
McCusker, L.
Baerlocher, C.
Gilmore, C.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2014, 70 : C104 - C104
[43] Solving a superstructure from two-wavelength x-ray powder diffraction data - a simulation
Chen, JR
Gu, YX
Fan, HF
CHINESE PHYSICS, 2003, 12 (03): : 310 - 314
[44] Decafluoroquarterphenyl - crystal and molecular structure solved from X-ray powder data
Smrcok, L
Koppelhuber-Bitschnau, B
Shankland, K
David, WIF
Tunega, D
Resel, R
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2001, 216 (01): : 63 - 66
[45] Identifying crystal structures beyond known prototypes from x-ray powder diffraction spectra
Parackal, Abhijith S.
Goodall, Rhys E. A.
Faber, Felix A.
Armiento, Rickard
PHYSICAL REVIEW MATERIALS, 2024, 8 (10):
[46] Industrial azomethine nickel complex pigments. Four crystal structures from X-ray powder diffraction data
Bruning, Jurgen
Ivashevskaya, Svetlana N.
van de Streek, Jacco
Alig, Edith
Schmidt, Martin U.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 2021, 236 (3-4): : 105 - 115
[47] Crystal structures of hydrofluorocarbons from powder X-ray diffraction data: HFC-134a and HFC-152a
Brunelli, M
Fitch, AN
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2002, 217 (7-8): : 395 - 400
[48] Phase Transitions and Crystal Structures of Ni(II) Complexes Determined with X-ray Powder Diffraction Data
Konaka, Hisashi
Sasaki, Akito
CRYSTALS, 2020, 10 (02):
[49] Using electron microscopy to complement X-ray powder diffraction data to solve complex crystal structures
McCusker, Lynne B.
Baerlocher, Christian
CHEMICAL COMMUNICATIONS, 2009, (12) : 1439 - 1451
[50] Solving larger molecular crystal structures from powder diffraction data by exploiting anisotropic thermal expansion
Brunelli, M
Wright, JP
Vaughan, GRM
Mora, AJ
Fitch, AN
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2003, 42 (18) : 2029 - 2032

← 1 2 3 4 5 →