Crystallography Open Database

Information card for entry 1545830

Preview

Coordinates	1545830.cif
Original IUCr paper	HTML

Structure parameters

Common name	ACETAZOLAMIDE;2 PYRIDONE
Formula	C9 H11 N5 O4 S2
Calculated formula	C9 H11 N5 O4 S2
SMILES	S(=O)(=O)(N)c1sc(NC(=O)C)nn1.O=c1[nH]cccc1
Title of publication	Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides
Authors of publication	Bolla, Geetha; Nangia, Ashwini
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	152 - 160
a	4.9138 ± 0.0004 Å
b	33.192 ± 0.003 Å
c	8.3659 ± 0.0007 Å
α	90°
β	99.52 ± 0.001°
γ	90°
Cell volume	1345.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195746 (current)	2017-04-25	cif/ Adding structures of 1545830, 1545831, 1545832, 1545833, 1545834, 1545835, 1545836, 1545837, 1545838 via cif-deposit CGI script.	1545830.cif