Crystallography Open Database

Information card for entry 1559020

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Structure parameters

Chemical name	(25<i>R</i>)-Spirost-4-en-3,6-dione
Formula	C27 H38 O4
Calculated formula	C27 H38 O4
SMILES	C1CC(=O)C=C2C(=O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]2O[C@@]3([C@H]([C@H]12)C)CC[C@H](CO3)C)C
Title of publication	Diosgenin-3,6-dione: second polymorph in space group <i>P</i>2~1~2~1~2~1~
Authors of publication	Guerrero-Luna, Gabriel; Reyes Melchor, Jaquelin; Bernès, Sylvain; Hernández-Linares, María-Guadalupe
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	9
Pages of publication	x201200
a	7.4768 ± 0.0003 Å
b	16.219 ± 0.0009 Å
c	19.4101 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2353.8 ± 0.2 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	3
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	0.0694
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559020.cif 1559020.hkl
256246	2020-09-09	cif/ hkl/ Adding structures of 1559020 via cif-deposit CGI script.	1559020.cif 1559020.hkl