Information card for entry 1503756

Structure parameters

• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: C(C1=CC(=O)[C@@]23[C@@H]([C@@H]1O)OC([C@H]3C2)(C)C)O.C(C1=CC(=O)[C@]23[C@H]([C@H]1O)OC([C@@H]3C2)(C)C)O
• Title of publication: An efficient method for construction of the angularly fused 6,3,5-tricyclic skeleton of mycorrhizin A and its analogues.
• Authors of publication: Yu, Binxun; Jiang, Tuo; Quan, Weiguo; Li, Junpeng; Pan, Xinfu; She, Xuegong
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 629 - 632
• a: 7.6126 ± 0.0003 Å
• b: 8.8251 ± 0.0003 Å
• c: 8.951 ± 0.0004 Å
• α: 71.693 ± 0.001°
• β: 87.453 ± 0.002°
• γ: 78.227 ± 0.002°
• Cell volume: 558.78 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No