Crystallography Open Database

Information card for entry 1545832

Preview

Coordinates	1545832.cif
Original IUCr paper	HTML

Structure parameters

Common name	ACETAZOLAMIDE; CAPROLACTAM; HYDRATE
Formula	C10 H19 N5 O5 S2
Calculated formula	C10 H19 N5 O5 S2
SMILES	s1c(NC(=O)C)nnc1S(=O)(=O)N.O.O=C1NCCCCC1
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	4.9969 ± 0.0002 Å
b	11.6983 ± 0.0006 Å
c	14.6244 ± 0.0008 Å
α	70.868 ± 0.005°
β	81.892 ± 0.004°
γ	80.262 ± 0.004°
Cell volume	792.65 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1545832.cif