Information card for entry 4032133

Structure parameters

• Formula: C18 H30 O2
• Calculated formula: C18 H30 O2
• SMILES: OC[C@]12CC[C@H]3C(CCC[C@@]3([C@H]2CCCC1=O)C)(C)C.OC[C@@]12CC[C@@H]3C(CCC[C@]3([C@@H]2CCCC1=O)C)(C)C
• Title of publication: Total Synthesis of the Labdane Diterpenes Galanal A and B from Geraniol.
• Authors of publication: Lin, Shih-Che; Chein, Rong-Jie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1575 - 1583
• a: 19.3415 ± 0.0003 Å
• b: 7.1702 ± 0.0001 Å
• c: 11.3568 ± 0.0002 Å
• α: 90°
• β: 101.412 ± 0.001°
• γ: 90°
• Cell volume: 1543.85 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No