Information card for entry 1502086

Structure parameters

• Formula: C18 H26 O
• Calculated formula: C18 H26 O
• SMILES: O=C1CC[C@@H](CC[C@H]1c1ccc(cc1)C)C(C)(C)C.O=C1CC[C@H](CC[C@@H]1c1ccc(cc1)C)C(C)(C)C
• Title of publication: An enantioselective synthesis of 2-aryl cycloalkanones by Sc-catalyzed carbon insertion.
• Authors of publication: Rendina, Victor L.; Moebius, David C.; Kingsbury, Jason S.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2004 - 2007
• a: 19.6684 ± 0.0017 Å
• b: 6.0152 ± 0.0005 Å
• c: 26.14 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3092.6 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No