Crystallography Open Database

Information card for entry 1542842

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Structure parameters

Formula	C28 H25 Cl N2 O8
Calculated formula	C28 H24 Cl N2 O8
SMILES	Clc1ccc(C(=O)n2c3c(cc(OC)cc3)c(c2C)CC(=O)OCC(=O)O)cc1.OC(=O)c1ccc(cc1)N
Title of publication	Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt
Authors of publication	Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir
Journal of publication	IUCrJ
Year of publication	2014
Journal volume	1
Journal issue	2
Pages of publication	136 - 150
a	16.959 ± 0.006 Å
b	4.7993 ± 0.0015 Å
c	17.285 ± 0.005 Å
α	90°
β	113.55 ± 0.04°
γ	90°
Cell volume	1289.7 ± 0.8 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	0.1999
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1435
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	Yes

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