Information card for entry 2202510

Structure parameters

• Common name: Pachysamine A
• Chemical name: [17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a] phenanthren-3-yl]-methyl-amine
• Formula: C24 H44 N2
• Calculated formula: C24 H44 N2
• SMILES: N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C
• Title of publication: 20-Dimethylamino-3α-methylamino-5α-pregnane
• Authors of publication: M. Iqbal Choudhary; Kirshina Devkota; 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: o1682 - o1684
• a: 12.664 ± 0.003 Å
• b: 6.4003 ± 0.0015 Å
• c: 13.801 ± 0.003 Å
• α: 90°
• β: 97.015 ± 0.005°
• γ: 90°
• Cell volume: 1110.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No