Crystallography Open Database

Information card for entry 2243875

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Structure parameters

Chemical name	(<i>S</i>)-{2-[(8<i>S</i>,9<i>S</i>,10<i>R</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-2-oxoethyl} 2,2-dimethylpropanethioate
Formula	C26 H38 O5 S
Calculated formula	C26 H38 O5 S
Title of publication	Crystal structures of two polymorphs of tixocortol pivalate
Authors of publication	Rousselin, Yoann; Yolka, Sylvie; Clavel, Alexandre
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	8
Pages of publication	809 - 813
a	6.0146 ± 0.0002 Å
b	19.2817 ± 0.0007 Å
c	20.9887 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2434.1 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
267668 (current)	2021-07-21	cif/ hkl/ Adding structures of 2243874, 2243875 via cif-deposit CGI script.	2243875.cif 2243875.hkl