Information card for entry 7153378

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: O=C1CC[C@@]23[C@@H](C1)C[C@@H](CC2)C(=C)C3=O.O=C1CC[C@]23[C@H](C1)C[C@H](CC2)C(=C)C3=O
• 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: 6.5326 ± 0.0019 Å
• b: 16.022 ± 0.007 Å
• c: 21.032 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2201.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No