Information card for entry 1504791

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: o1ccc(=O)c(C[C@H]2C(=C)CC[C@H]3C(CCC[C@]23C)(C)C)c1
• Title of publication: Structure revision and synthesis of a novel labdane diterpenoid from Zingiber ottensii.
• Authors of publication: Boukouvalas, John; Wang, Jian-Xin
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3397 - 3399
• a: 6.3335 ± 0.0006 Å
• b: 7.2872 ± 0.0007 Å
• c: 20.5729 ± 0.0018 Å
• α: 91.2787 ± 0.001°
• β: 97.7238 ± 0.0011°
• γ: 114.408 ± 0.001°
• Cell volume: 853.61 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No