Crystal structure of the anticancer drug carmustine determined by X-ray powder diffraction

被引：4

作者：

Schlesinger, Carina ^{[1
]}

Alig, Edith ^{[1
]}

Schmidt, Martin U. ^{[1
]}

机构：

[1] Goethe Univ, Inst Inorgan & Analyt Chem, Max von Laue Str 7, D-60438 Frankfurt, Germany

来源：

POWDER DIFFRACTION | 2021年 / 36卷 / 03期

关键词：

structure determination from powder data (SDPD); X-ray powder diffraction; carmustine; Rietveld refinement;

D O I：

10.1017/S0885715621000294

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The structure of the anticancer drug carmustine (1,3-bis(2-chloroethyl)-1-nitrosourea, C5H9Cl2N3O2) was successfully determined from laboratory X-ray powder diffraction data recorded at 278 K and at 153 K. Carmustine crystallizes in the orthorhombic space group P2(1)2(1)2(1) with Z = 4. The lattice parameters are a = 19.6935(2) angstrom, b = 9.8338(14) angstrom, c = 4.63542(6) angstrom, V = 897.71(2) angstrom(3) at 153 K, and a = 19.8522(2) angstrom, b = 9.8843(15) angstrom, c = 4.69793(6) angstrom, V = 921.85(2) angstrom(3) at 278 K. The Rietveld fits are very good, with low R-values and smooth difference curves of calculated and experimental powder data. The molecules form a one-dimensional hydrogen bond pattern. At room temperature, the investigated commercial sample of carmustine was amorphous.

引用

页码：148 / 150

页数：3

共 50 条

[31] Crystal structure determination of tetraalkylammonium halides by X-ray powder diffraction.
Ralle, M
Habenschuss, A
Wunderlich, B
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 211 : 382 - INOR
[32] Powder X-ray diffraction assisted evolutionary algorithm for crystal structure prediction
Racioppi, Stefano
Otero-de-la-Roza, Alberto
Hajinazar, Samad
Zurek, Eva
DIGITAL DISCOVERY, 2025, 4 (01): : 73 - 83
[33] Unknown crystal structure determination from X-ray powder diffraction data
Ying Shi
Jingkui Liang
Quanlin Liu
Xiaolong Chen
Science in China Series A: Mathematics, 1998, 41 : 191 - 197
[34] Crystal structure from X-ray powder diffraction data with Z′=2
Das, Uday
Mukherjee, Alok K.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2011, 67 : C272 - C272
[35] Crystal Structure of a Polymorph of Carnidazole from Synchrotron X-ray Powder Diffraction
de Armas, Hector Novoa
Peeters, Maurice O.
De Ridder, Dirk J. A.
Schenk, Henk
Blaton, Norbert
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2005, 61 : C337 - C337
[36] Crystal structure and X-ray powder diffraction data for RE compound HoNiSb
Zeng, LM
Li, JQ
Zhang, LP
Zhuang, YH
Hao, JM
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 1995, 5 (03) : 71 - 73
[37] CRYSTAL STRUCTURE OF ZIRCONYL PERCHLORATE DIHYDRATE BY X-RAY POWDER DIFFRACTION METHOD
MURTHY, PR
PATEL, CC
JOURNAL OF PHYSICAL CHEMISTRY, 1963, 67 (06): : 1357 - &
[38] The First Crystal Structures of Industrial Laked Yellow Pigments Determined by X-ray Powder Diffraction
Schmidt, Martin U.
van de Streek, Jacco
Ivashevskaya, Svetlana N.
CHEMISTRY-A EUROPEAN JOURNAL, 2009, 15 (02) : 338 - 341
[39] Crystal Structure and Guest Distribution of N2O Hydrate Determined by Powder X-ray Diffraction Measurements
Takeya, Satoshi
Hachikubo, Akihiro
CRYSTAL GROWTH & DESIGN, 2022, : 1345 - 1351
[40] Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR
Gumbert, Silke D.
Koerbitzer, Meike
Alig, Edith
Schmidt, Martin U.
Chierotti, Michele R.
Gobetto, Roberto
Li, Xiaozhou
van de Streek, Jacco
DYES AND PIGMENTS, 2016, 131 : 364 - 372

← 1 2 3 4 5 →