Crystallography Open Database

Information card for entry 2011174

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Structure parameters

Chemical name	1a,2a-Epoxy-24(R)-acyloxycholesta-4,6-dien-3-one hydrate
Formula	C29 H44 O5
Calculated formula	C29 H44 O5
SMILES	O=C1[C@@H]2O[C@@H]2[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CC[C@H](OC(=O)C)C(C)C)C)C.O
Title of publication	24(<i>R</i>)-Acetyloxy-1α,2α-epoxycholesta-4,6-dien-3-one hydrate
Authors of publication	Rajalakshmi, K.; Pattabhi, Vasantha; Venkatesan, C. S.; Nadamuni, G.; Srikrishna, A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	7
Pages of publication	e307 - e308
a	10.642 ± 0.003 Å
b	11.719 ± 0.002 Å
c	10.977 ± 0.003 Å
α	90°
β	108.04 ± 0.02°
γ	90°
Cell volume	1301.7 ± 0.6 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	0.072
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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