Information card for entry 7213394

Structure parameters

• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: [C@@H]1(C(=C\c2ccccc2)\CCC1)OC(=O)N[C@@H](C)c1ccccc1
• Title of publication: Asymmetric reduction of prochiral cycloalkenones. The influence of exocyclic alkene geometry
• Authors of publication: Simpson, Alison F.; Bodkin, Corinna D.; Butts, Craig P.; Armitage, Mark A.; Gallagher, Timothy
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3047
• a: 5.1199 ± 0.0013 Å
• b: 13.998 ± 0.004 Å
• c: 24.286 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1740.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.0878
• Goodness-of-fit parameter for all reflections: 0.969
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No