Information card for entry 1504876

Structure parameters

• Formula: C13 H18 O
• Calculated formula: C13 H18 O
• SMILES: O=C1CC[C@@]23CC(=C)[C@@H](CC2)C[C@H]3C1
• Title of publication: A formal total synthesis of platencin.
• Authors of publication: Austin, Kerrie A. B.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 4465 - 4468
• a: 7.1731 ± 0.0001 Å
• b: 11.4468 ± 0.0003 Å
• c: 12.9869 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1066.34 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No