Crystallography Open Database

Information card for entry 2006660

2006659 << 2006660 >> 2006661

Preview

Coordinates	2006660.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(25R)-5β-hydroxy-spirost-2-en-6-one
Formula	C27 H40 O4
Calculated formula	C27 H40 O4
SMILES	C1C=CC[C@]2(C(=O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@]1(CC[C@H](CO1)C)O2)C)O
Title of publication	(25<i>R</i>)-5β-Hydroxyspirost-2-en-6-one
Authors of publication	Angel Dago Morales; Ramón Pomés Hernández; Francisco Coll Manchado; María Teresa Hechavarría Fonseca; Graciela Punte; Gustavo Echeverría
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	11
Pages of publication	1705 - 1706
a	11.667 ± 0.002 Å
b	7.182 ± 0.004 Å
c	14.337 ± 0.003 Å
α	90°
β	97.61 ± 0.02°
γ	90°
Cell volume	1190.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.2286
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for all reflections	0.3332
Weighted residual factors for significantly intense reflections	0.1754
Goodness-of-fit parameter for all reflections	0.986
Goodness-of-fit parameter for significantly intense reflections	0.901
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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