Crystallography Open Database

Information card for entry 1557487

Preview

Coordinates	1557487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N3 O3
Calculated formula	C22 H27 N3 O3
SMILES	O=C([O-])c1ccccc1Nc1c(c(ccc1)C)C.O.N(c1cc[nH+]cc1)(C)C
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	7.7248 ± 0.0003 Å
b	8.0592 ± 0.0003 Å
c	16.2531 ± 0.0007 Å
α	101.711 ± 0.004°
β	98.743 ± 0.004°
γ	90.16 ± 0.003°
Cell volume	978.68 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
249077 (current)	2020-03-05	cif/ Adding structures of 1557481, 1557482, 1557483, 1557484, 1557485, 1557486, 1557487, 1557488 via cif-deposit CGI script.	1557487.cif