Crystal structure of oxibendazole, C12H15N3O3

被引：0

作者：

Kaduk, James A. A. ^{[1
,2
]}

Gates-Rector, Stacy ^{[3
]}

Blanton, Thomas N. N. ^{[3
]}

机构：

[1] IIT, 3101 S Dearborn St, Chicago, IL 60616 USA

[2] North Cent Coll, 131 S Loomis St, Naperville, IL 60540 USA

[3] ICDD, 12 Campus Blvd, Newtown Sq, PA 19073 USA

来源：

POWDER DIFFRACTION | 2023年 / 38卷 / 01期

关键词：

oxibendazole; Loditac; powder diffraction; Rietveld refinement; density functional theory; POWDER; VALIDATION; PATTERNS; DENSITY;

D O I：

10.1017/S0885715622000495

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The crystal structure of oxibendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxibendazole crystallizes in space group C2/c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) angstrom, beta = 97.0876(9)degrees, V = 2449.018(17) angstrom(3), and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules parallel to the bc-plane. Strong N-HMIDLINE HORIZONTAL ELLIPSISN hydrogen bonds link the molecules into dimers, with a graph set R2,2(8). N-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bonds further link these dimers into layers parallel to the bc-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File (TM) (PDF (R)).

引用

页码：15 / 20

页数：6

共 30 条

[1] EXPO2013: a kit of tools for phasing crystal structures from powder data [J].

Altomare, Angela ;

Cuocci, Corrado ;

Giacovazzo, Carmelo ;

Moliterni, Anna ;

Rizzi, Rosanna ;

Corriero, Nicola ;

Falcicchio, Aurelia .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2013, 46 :1231-1235

[2]

[Anonymous], 2018, CANC DISCOV, V8, pOF6

[3] STATE-OF-THE-ART HIGH-RESOLUTION POWDER X-RAY DIFFRACTION (HRPXRD) ILLUSTRATED WITH RIETVELD STRUCTURE REFINEMENT OF QUARTZ, SODALITE, TREMOLITE, AND MEIONITE [J].

Antao, Sytle M. ;

Hassan, Ishmael ;

Wang, Jun ;

Lee, Peter L. ;

Toby, Brian H. .

CANADIAN MINERALOGIST, 2008, 46 (06) :1501-1509

[4] PATTERNS IN HYDROGEN BONDING - FUNCTIONALITY AND GRAPH SET ANALYSIS IN CRYSTALS [J].

BERNSTEIN, J ;

DAVIS, RE ;

SHIMONI, L ;

CHANG, NL .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1995, 34 (15) :1555-1573

[5]

BRAVAIS A., 1866, ETUDES CRISTALLOGRAP

[6] Retrieval of crystallographically-derived molecular geometry information [J].

Bruno, IJ ;

Cole, JC ;

Kessler, M ;

Luo, J ;

Motherwell, WDS ;

Purkis, LH ;

Smith, BR ;

Taylor, R ;

Cooper, RI ;

Harris, SE ;

Orpen, AG .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (06) :2133-2144

[7]

Dassault Systemes, 2021, MAT STUD 2021

[8] DASH:: a program for crystal structure determination from powder diffraction data [J].

David, William I. F. ;

Shankland, Kenneth ;

van de Streek, Jacco ;

Pidcock, Elna ;

Motherwell, W. D. Samuel ;

Cole, Jason C. .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :910-915

[9]

Donnay JDH, 1937, AM MINERAL, V22, P446

[10] ENCODING AND DECODING HYDROGEN-BOND PATTERNS OF ORGANIC-COMPOUNDS [J].

ETTER, MC .

ACCOUNTS OF CHEMICAL RESEARCH, 1990, 23 (04) :120-126

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