Crystallography Open Database

Information card for entry 2312289

Preview

Coordinates	2312289.cif
Original IUCr paper	HTML

Structure parameters

Common name	(S)-(+)-Ibuprofen
Chemical name	(S)-(+)-Ibuprofen
Formula	C13 H18 O2
Calculated formula	C13 H18 O2
Title of publication	Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data
Authors of publication	Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas
Journal of publication	Acta Crystallographica Section A Foundations and Advances
Year of publication	2023
Journal volume	79
Journal issue	5
Pages of publication	427 - 439
a	12.368 ± 0.004 Å
b	8.021 ± 0.003 Å
c	13.536 ± 0.005 Å
α	90°
β	112.24 ± 0.03°
γ	90°
Cell volume	1242.9 ± 0.8 Å³
Cell temperature	95.15 K
Ambient diffraction temperature	95.15 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	0.212
Residual factor for significantly intense reflections	0.1901
Weighted residual factors for significantly intense reflections	0.389
Weighted residual factors for all reflections included in the refinement	0.4097
Goodness-of-fit parameter for significantly intense reflections	2.5278
Goodness-of-fit parameter for all reflections included in the refinement	2.3603
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electrons200keV
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286386 (current)	2023-09-18	cif/ Adding structures of 2312286, 2312287, 2312288, 2312289, 2312290, 2312291, 2312292, 2312293, 2312294, 2312295, 2312296, 2312297, 2312298, 2312299, 2312300 via cif-deposit CGI script.	2312289.cif