Crystallography Open Database

Information card for entry 2243874

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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
SMILES	S(C(=O)C(C)(C)C)CC(=O)[C@]1(O)[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C)CCC(=O)C=C4CC3)[C@@H](O)C2)CC1)C
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	6.4201 ± 0.0002 Å
b	17.6239 ± 0.0007 Å
c	20.8997 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2364.74 ± 0.15 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 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	0.0298
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	2243874.cif 2243874.hkl