Information card for entry 2011099

Structure parameters

• Common name: verticine
• Chemical name: cevane-3β,6α,20-triol ethanol hydrate
• Formula: C56 H98 N2 O8
• Calculated formula: C56 H98 N2 O8
• SMILES: O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@H]2[C@H]3[C@H](CC[C@@H]12)[C@](O)([C@H]1N(C3)C[C@H](CC1)C)C)C.OCC.O
• Title of publication: Verticine ethanol hydrate (2/1/1)
• Authors of publication: Zhang, Jin-Nan; Lin, Ge; Ho, Yee-Ping; Li, Ping; Chow, Albert H. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 907 - 909
• a: 16.146 ± 0.003 Å
• b: 8.66 ± 0.002 Å
• c: 19.096 ± 0.004 Å
• α: 90°
• β: 93.74 ± 0.03°
• γ: 90°
• Cell volume: 2664.4 ± 1 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: 0.053
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes