Crystallography Open Database

Information card for entry 7209087

7209086 << 7209087 >> 7209088

Preview

Coordinates	7209087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Cl N O6
Calculated formula	C21 H18 Cl N O6
SMILES	Clc1ccc(C(=O)n2c3c(cc(OC)cc3)c(CC(=O)OCC(=O)O)c2C)cc1
Title of publication	Acemetacin polymorphs: a rare case of carboxylic acid catemer and dimer synthons
Authors of publication	Sanphui, Palash; Bolla, Geetha; Das, Uday; Mukherjee, Alok K.; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	1
Pages of publication	34
a	11.858 ± 0.003 Å
b	4.8452 ± 0.0009 Å
c	16.785 ± 0.003 Å
α	90°
β	102.47 ± 0.02°
γ	90°
Cell volume	941.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1903
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
180421 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/90.	7209087.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7209087.cif
73579	2013-02-20	cif/ Adding structures of 7209086, 7209087 via cif-deposit CGI script.	7209087.cif