Information card for entry 2210659

Structure parameters

• Common name: Cyclovirobuxine A
• Chemical name: 3α,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-5α-pregnan-16-ol
• Formula: C28 H50 N2 O
• Calculated formula: C28 H50 N2 O
• SMILES: N([C@@H]1C([C@@H]2CC[C@H]3[C@@]4(C[C@@H](O)[C@@H]([C@]4(CC[C@]43[C@]2(CC1)C4)C)[C@@H](N(C)C)C)C)(C)C)(C)C
• Title of publication: 3α,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-5α-pregnan-16-ol
• Authors of publication: Hai-Feng Liu; Li-Na Huang; Min Ji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4517 - o4518
• a: 6.245 ± 0.003 Å
• b: 7.106 ± 0.004 Å
• c: 15.858 ± 0.008 Å
• α: 77.993 ± 0.009°
• β: 87.575 ± 0.01°
• γ: 67.574 ± 0.008°
• Cell volume: 635.7 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes