Information card for entry 2011712

Structure parameters

• Common name: pseudokobusine
• Chemical name: Hetisan-6, 11(β), 15(β)-triol
• Formula: C20 H27 N O3
• Calculated formula: C20 H27 N O3
• SMILES: C1CC[C@@]2([C@H]3[C@@]4(C[C@]56[C@@H]7[C@]13[C@@H]([C@H]5C[C@@H]([C@@H]7O)C(=C)[C@H]6O)N4C2)O)C
• Title of publication: Pseudokobusine
• Authors of publication: Bhattacharyya, Kinkini; Kar, Tanusree; Bocelli, Gabriele; Righi, Lara; Joshi, Balwant Shankar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 68 - 69
• a: 8.0746 ± 0.0008 Å
• b: 11.4613 ± 0.0011 Å
• c: 9.1121 ± 0.0009 Å
• α: 90°
• β: 90.338 ± 0.002°
• γ: 90°
• Cell volume: 843.27 ± 0.14 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: 0.097
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes