Information card for entry 1529848

Structure parameters

• Formula: C17 H20 O6
• Calculated formula: C17 H20 O6
• SMILES: O1C2(OCC1)[C@@H](O)[C@]1(OCCCC1)C(=O)c1cccc(OC)c21.O1C2(OCC1)[C@H](O)[C@@]1(OCCCC1)C(=O)c1cccc(OC)c21
• Title of publication: Synthetic Study on Naphthospironone A: Construction of Benzobicyclo[3.2.1]octene Skeleton with Oxaspirocycle.
• Authors of publication: Sakata, Juri; Ando, Yoshio; Ohmori, Ken; Suzuki, Keisuke
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3746 - 3749
• a: 13.5566 ± 0.0009 Å
• b: 9.9192 ± 0.0006 Å
• c: 12.1878 ± 0.0009 Å
• α: 90°
• β: 114.983 ± 0.001°
• γ: 90°
• Cell volume: 1485.55 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No