Crystallography Open Database

Information card for entry 2206716

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Structure parameters

Chemical name	17-Butyl-3-methoxy-17-aza-D-homoestra-1,3,5(10)-triene-16,17a-dione
Formula	C23 H31 N O3
Calculated formula	C23 H31 N O3
SMILES	O=C1N(C(=O)[C@]2(CC[C@H]3[C@@H](CCc4cc(OC)ccc34)[C@@H]2C1)C)CCCC
Title of publication	(8<i>R</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>)-17-Butyl-3-methoxy-17-aza-<i>D</i>-homoestra-1,3,5(10)-triene-16,17a-dione
Authors of publication	Hema, R.; Parthasarathi, V.; Ranju, Bansal; Linden, Anthony
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	o3098 - o3100
a	5.9243 ± 0.0001 Å
b	11.0968 ± 0.0003 Å
c	30.2328 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1987.53 ± 0.08 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 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	0.0617
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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