Crystallography Open Database

Information card for entry 1551801

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Structure parameters

Chemical name	17α-acetoxy-6,7-epoxypregn-4-ene-3,20-dione
Formula	C23 H30 O5
Calculated formula	C23 H30 O5
SMILES	O=C1CC[C@@]2([C@@H]3[C@@H]([C@@H]4O[C@@H]4C2=C1)[C@H]1[C@](CC3)([C@](OC(=O)C)(CC1)C(=O)C)C)C
Title of publication	Crystal Structure and Synthesis of 17α-Acetoxy-6,7-epoxypregn-4-ene-3,20-dione
Authors of publication	SORIANO-GARCIA, Manuel; ZAMBRANO, Armando; CABEZA, Marisa; BRATOEFF, Eugene
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	61
a	7.031 ± 0.001 Å
b	12.143 ± 0.002 Å
c	24.15 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2061.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.056
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	0.907
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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.	1551801.cif
216414	2019-06-20	cif/ Adding structures of 1551801 via cif-deposit CGI script.	1551801.cif