Crystallography Open Database

Information card for entry 2021652

2021651 << 2021652 >> 2021653

Preview

Structure parameters

Chemical name	(2<i>S</i>)-2-(3-Benzoylphenyl)propanoic acid]
Formula	C16 H14 O3
Calculated formula	C16 H14 O3
SMILES	O=C(O)[C@H](c1cc(ccc1)C(=O)c1ccccc1)C
Title of publication	A new crystal form of the NSAID dexketoprofen
Authors of publication	Rossi, Patrizia; Paoli, Paola; Ienco, Andrea; Biagi, Diletta; Valleri, Maurizio; Conti, Luca
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	6
a	7.6172 ± 0.001 Å
b	6.0317 ± 0.0008 Å
c	27.401 ± 0.004 Å
α	90°
β	90.533 ± 0.004°
γ	90°
Cell volume	1258.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215586 (current)	2019-05-29	cif/ hkl/ Adding structures of 2021652 via cif-deposit CGI script.	2021652.cif 2021652.hkl