Information card for entry 8105347

Structure parameters

• Formula: C20 H26 O5
• Calculated formula: C20 H26 O5
• SMILES: C1CC[C@]2([C@H](COC2=O)[C@]21[C@@H]1[C@]3(C(=O)OC2)C[C@H](CC1)[C@@H](C3=O)C)C
• Title of publication: Crystal structure of octahydro-7aR,8′R-dimethylspiro[isobenzofuran-4(1H), 4′ (3′H)-[1H-7,9a]methanocyclohepta[c]pyran]-1′,3, 9′ (3aH,4′aH)-trione, C20H26O5
• Authors of publication: He, Kang; Wang, Yu-Xue; Ye, Jiang-Hai; Zou, Juan; Zhao, Wei; Zhang, Jing-Jie; Zhang, Jin-Yi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 975 - 976
• a: 7.0011 ± 0.0005 Å
• b: 12.3136 ± 0.0009 Å
• c: 10.4847 ± 0.0008 Å
• α: 90°
• β: 105.734 ± 0.002°
• γ: 90°
• Cell volume: 870.01 ± 0.11 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No