Information card for entry 7154473

Structure parameters

• Formula: C11 H12 O5
• Calculated formula: C11 H12 O5
• SMILES: C1[C@@]2(COC[C@]32C2=C(C(=O)OC2)[C@@H]1OO3)C.C1[C@]2(COC[C@@]32C2=C(C(=O)OC2)[C@H]1OO3)C
• Title of publication: A lactone-fused cyclohexadiene as a versatile platform for diversified synthesis of 5,6,5-tricyclic scaffolds.
• Authors of publication: Shibuya, M.; Sudoh, T.; Kawamura, T.; Yamamoto, Y.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5862 - 5866
• a: 12.939 ± 0.003 Å
• b: 6.3984 ± 0.0013 Å
• c: 11.757 ± 0.003 Å
• α: 90°
• β: 94.899 ± 0.005°
• γ: 90°
• Cell volume: 969.8 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No