Information card for entry 7154475

Structure parameters

• Formula: C11 H14 O5
• Calculated formula: C11 H14 O5
• SMILES: C[C@]12COCC1=C1COC(=O)[C@]1([C@@H](C2)O)O.C[C@@]12COCC1=C1COC(=O)[C@@]1([C@H](C2)O)O
• 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: 24.3516 ± 0.0013 Å
• b: 7.983 ± 0.0004 Å
• c: 10.7485 ± 0.0005 Å
• α: 90°
• β: 101.346 ± 0.0014°
• γ: 90°
• Cell volume: 2048.66 ± 0.18 ų
• Cell temperature: 93 ± 0.2 K
• Ambient diffraction temperature: 93 ± 0.2 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: 0.0376
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No