Information card for entry 2015297

Structure parameters

• Common name: 7-epicandicandiol ethanol solvate
• Chemical name: ent-7α,18-hydroxykaur-16-ene ethanol solvate
• Formula: C22 H38 O3
• Calculated formula: C22 H38 O3
• SMILES: O[C@H]1C[C@@H]2[C@](CCC[C@]2([C@H]2[C@@]31C[C@@H](CC2)C(=C)C3)C)(CO)C.OCC
• Title of publication: <i>ent</i>-7α,18-Hydroxykaur-16-ene ethanol solvate
• Authors of publication: Linden, Anthony; Şahın, F. Pınar; Ezer, Nurten; Çalış, İhsan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o253 - o255
• a: 12.3391 ± 0.0002 Å
• b: 7.178 ± 0.0001 Å
• c: 22.8065 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2019.97 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes