Crystallography Open Database

Information card for entry 2202517

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Structure parameters

Common name	Cyclovirobuxine D
Chemical name	4,4,14-Trimethyl-3α,20-bis(methylamino)-9,19-cyclo-5α-pregnan-16-ol
Formula	C26 H46 N2 O
Calculated formula	C26 H46 N2 O
SMILES	N([C@H]1CC[C@@]23[C@H](C1(C)C)CC[C@@H]1[C@]2(CC[C@]2([C@]1(C[C@@H](O)[C@@H]2[C@@H](NC)C)C)C)C3)C
Title of publication	4,4,14-Trimethyl-3α,20-bis(methylamino)-9,19-cyclo-5α-pregnan-16-ol
Authors of publication	M. Iqbal Choudhary; Shamsher Ali; Shazia Anjum; Azhar Abdul Rahman; Hoong-Kun Fun; Atta-ur-Rahman
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	o1751 - o1753
a	13.41 ± 0.003 Å
b	6.7225 ± 0.0013 Å
c	13.946 ± 0.003 Å
α	90°
β	104.032 ± 0.004°
γ	90°
Cell volume	1219.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.1919
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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