Information card for entry 7153377

Structure parameters

• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: O[C@@H]1CC[C@]23[C@@H](C1)C[C@H]([C@]1(OC1)C2=O)C=C3.O[C@H]1CC[C@@]23[C@H](C1)C[C@@H]([C@@]1(OC1)C2=O)C=C3
• Title of publication: Intramolecular cycloaddition in 6,6-spiroepoxycyclohexa-2,4-dienone: simple aromatics to (+/-)-platencin.
• Authors of publication: Singh, Vishwakarma; Sahu, Bharat Chandra; Bansal, Varsha; Mobin, Shaikh M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4472 - 4481
• a: 12.448 ± 0.003 Å
• b: 6.84 ± 0.003 Å
• c: 13.21 ± 0.004 Å
• α: 90°
• β: 110.22 ± 0.03°
• γ: 90°
• Cell volume: 1055.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No