Crystallography Open Database

Information card for entry 1550146

Preview

Coordinates	1550146.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(3-benzoylphenyl)-propionic acid
Formula	C16 H14 O3
Calculated formula	C16 H14 O3
SMILES	O=C(O)C(c1cc(ccc1)C(=O)c1ccccc1)C
Title of publication	Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen
Authors of publication	Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	6
a	6.0671 ± 0.0004 Å
b	7.5611 ± 0.0005 Å
c	13.8523 ± 0.0009 Å
α	92.078 ± 0.003°
β	93.838 ± 0.002°
γ	90.994 ± 0.003°
Cell volume	633.49 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211703 (current)	2018-10-30	cif/ Adding structures of 1550146, 1550147, 1550148 via cif-deposit CGI script.	1550146.cif