Information card for entry 2202517

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 ų
• 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 Fobs: Yes