Crystallography Open Database

Information card for entry 7209836

7209835 << 7209836 >> 7209837

Preview

Coordinates	7209836.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Indomethacin Nicotinamide (1/1)
Chemical name	2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid Pyridine-3-carboxamide (1/1)
Formula	C25 H22 Cl N3 O5
Calculated formula	C25 H22 Cl N3 O5
SMILES	Clc1ccc(C(=O)n2c(c(c3cc(OC)ccc23)CC(=O)O)C)cc1.O=C(N)c1cnccc1
Title of publication	Application of hydrogen-bond propensity calculations to an indomethacin‒nicotinamide (1 : 1) co-crystal
Authors of publication	Majumder, Mridul; Buckton, Graham; Rawlinson-Malone, Clare F.; Williams, Adrian C.; Spillman, Mark J.; Pidcock, Elna; Shankland, Kenneth
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	20
Pages of publication	4041
a	17.198 ± 0.0008 Å
b	5.0156 ± 0.0002 Å
c	27.3815 ± 0.0015 Å
α	90°
β	97.311 ± 0.002°
γ	90°
Cell volume	2342.68 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180429 (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 7/20/98.	7209836.cif
86108	2013-05-09	cif/ Adding structures of 7209836 via cif-deposit CGI script.	7209836.cif