Information card for entry 2011662

Structure parameters

• Common name: alpha-Onocerin
• Chemical name: 8(26),14(27)-Onoceradiene-3,21-diol
• Formula: C30.5 H50.5 Cl1.5 O2
• Calculated formula: C30.5 H50.5 Cl1.5 O2
• SMILES: C=C1CC[C@H]2[C@@]([C@@H]1CC[C@@H]1C(=C)CC[C@H]3[C@@]1(C)CC[C@H](C3(C)C)O)(C)CC[C@H](C2(C)C)O.ClC(Cl)Cl
• Title of publication: α-Onocerin chloroform hemisolvate
• Authors of publication: Fröhlich, Roland; Pauli, Guido F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1476 - 1477
• a: 7.47 ± 0.001 Å
• b: 14.681 ± 0.002 Å
• c: 27.079 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2969.7 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes