Information card for entry 4101306

Structure parameters

• Formula: C16 H24 O2
• Calculated formula: C16 H24 O2
• SMILES: O=C1C=C2C(CCC[C@@]2([C@@H]1CCC(=O)C)C)(C)C
• Title of publication: The catalytic enantioselective, protecting group-free total synthesis of (+)-dichroanone.
• Authors of publication: McFadden, Ryan M; Stoltz, Brian M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 24
• Pages of publication: 7738 - 7739
• a: 7.2276 ± 0.0013 Å
• b: 9.3724 ± 0.0017 Å
• c: 10.3744 ± 0.0018 Å
• α: 90°
• β: 92.231 ± 0.003°
• γ: 90°
• Cell volume: 702.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.379
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No