Information card for entry 2202851

Structure parameters

• Common name: fern-7en-3a-ol
• Formula: C30 H50 O
• Calculated formula: C30 H50 O
• SMILES: O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@@]1(CC[C@]1([C@H]2CC[C@@H]1C(C)C)C)C)C)C
• Title of publication: ({-})-Fern-7-en-3α-ol from <i>Sebastiania brasiliensis</i>
• Authors of publication: Khera, S.; Jolad, S. D.; Carducci, M. D.; Timmermann, B. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1403 - o1404
• a: 12.4234 ± 0.0018 Å
• b: 7.5526 ± 0.0011 Å
• c: 13.628 ± 0.002 Å
• α: 90°
• β: 101.32 ± 0.003°
• γ: 90°
• Cell volume: 1253.8 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes