Crystallography Open Database

Information card for entry 1557481

Preview

Coordinates	1557481.cif
Original IUCr paper	HTML

Structure parameters

Formula	C21 H22 Cl N3 O2
Calculated formula	C21 H22 Cl N3 O2
Title of publication	Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid
Authors of publication	Ranjan, Subham; Devarapalli, Ramesh; Kundu, Sudeshna; Saha, Subhankar; Deolka, Shubham; Vangala, Venu R.; Reddy, C. Malla
Journal of publication	IUCrJ
Year of publication	2020
Journal volume	7
Journal issue	2
Pages of publication	173 - 183
a	7.9299 ± 0.0005 Å
b	9.3219 ± 0.0004 Å
c	13.5862 ± 0.0009 Å
α	87.768 ± 0.004°
β	76.928 ± 0.005°
γ	76.025 ± 0.005°
Cell volume	949.2 ± 0.1 Å³
Cell temperature	290.8 ± 0.1 K
Ambient diffraction temperature	290.8 ± 0.1 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	0.0783
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
249077 (current)	2020-03-05	cif/ Adding structures of 1557481, 1557482, 1557483, 1557484, 1557485, 1557486, 1557487, 1557488 via cif-deposit CGI script.	1557481.cif