Information card for entry 1547480

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: O=C1C[C@@]2([C@H](C1)[C@]13CC(=O)C=C[C@H]1[C@@]3(CC12OCCO1)C)C
• Title of publication: Enantioselective Synthesis of the 5-6-7 Carbocyclic Core of the Gagunin Diterpenoids
• Authors of publication: Shibuya, Grant M.; Enquist, John A., Jr.; Stoltz, Brian M.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Pages of publication: 3480 - 3483
• a: 7.1115 ± 0.0003 Å
• b: 8.2413 ± 0.0004 Å
• c: 26.074 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1528.15 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0605
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 2.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No