Information card for entry 1504752

Structure parameters

• Formula: C12 H22 O2
• Calculated formula: C12 H22 O2
• SMILES: O[C@H]1C(=C(C)C)CC[C@H]([C@]1(CO)C)C
• Title of publication: Total synthesis and structural confirmation of ent-galbanic acid and marneral.
• Authors of publication: Corbu, Andrei; Perez, Manuel; Aquino, Maurizio; Retailleau, Pascal; Arseniyadis, Simeon
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2853 - 2856
• a: 12.4 ± 0.002 Å
• b: 18.888 ± 0.003 Å
• c: 21.458 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5025.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No