Information card for entry 8105459

Structure parameters

• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: [C@]123CCC=C4C[C@H]([C@@H]14)C(=O)[C@H]1[C@@H]2C(C1)=CCO3.[C@@]123CCC=C4C[C@@H]([C@H]14)C(=O)[C@@H]1[C@H]2C(C1)=CCO3
• Title of publication: Crystal structure of (4aS,5S,6aS,6a1S, 10aS)-4a,5,6a,6a 1,9,10-hexahydro-7H-4,5-methanocyclobuta[4,5]naphtho[8a,1-b]pyran-6(2H)-one, C15H16O2
• Authors of publication: Zhai, Shengxian; Yu, Youzhu; Niu, Yongsheng; Han, Chuchu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 6
• Pages of publication: 1335 - 1337
• a: 5.6034 ± 0.0007 Å
• b: 8.7105 ± 0.0011 Å
• c: 12.5661 ± 0.0016 Å
• α: 92.79 ± 0.007°
• β: 100.516 ± 0.007°
• γ: 106.105 ± 0.006°
• Cell volume: 576.15 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0516
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No