Crystallography Open Database

Information card for entry 8107518

Preview

Coordinates	8107518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl N2 O6 S
Calculated formula	C26 H21 Cl N2 O6 S
SMILES	c1(c(cc(cn1)Cl)c1ccc(cc1)S(=O)(=O)C)c1ccc(C)nc1.c1(c(cccc1)C(=O)O)C(=O)O
Title of publication	The co-crystal structure of etoricoxib–phthalic acid (1/1), C18H15ClN2O2S·C8H6O4
Authors of publication	Ma, Yu-Heng; Zhu, Miao-Miao; Zhang, Chun-Ni; Tang, Xiao-Sa; Zhang, Wei-Guo; Ma, Wen-Jing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	4
Pages of publication	641 - 643
a	8.434 ± 0.0017 Å
b	12.172 ± 0.002 Å
c	12.816 ± 0.003 Å
α	89.98 ± 0.03°
β	77.41 ± 0.03°
γ	72.52 ± 0.03°
Cell volume	1221.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
286407 (current)	2023-09-19	cif/ Adding structures of 8107518 via cif-deposit CGI script.	8107518.cif