Information card for entry 1507575

Structure parameters

• Formula: C13 H16 O
• Calculated formula: C13 H16 O
• SMILES: O=C1C[C@H](C[C@H](C1)C)c1ccccc1
• Title of publication: Kinetic Resolution of Chiral Cyclohex-2-enones by Rhodium(I)/binap-Catalyzed 1,2- and 1,4-Additions.
• Authors of publication: Kolb, Andreas; Hirner, Sebastian; Harms, Klaus; Zezschwitz, Paultheo von
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 1978 - 1981
• a: 5.7228 ± 0.0004 Å
• b: 9.7296 ± 0.0005 Å
• c: 19.324 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1075.97 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0364
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No