Information card for entry 7154101

Structure parameters

• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: O=C(C[C@@H]1N[C@@H](CCC1)CC(=O)c1ccccc1)c1ccccc1
• Title of publication: Thermodynamic epimeric equilibration and crystallisation-induced dynamic resolution of lobelanine, norlobelanine and related analogues.
• Authors of publication: Amara, Z.; Bernadat, G.; Venot, P.-E.; Retailleau, P.; Troufflard, C.; Drège, E; Le Bideau, F.; Joseph, D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 48
• Pages of publication: 9797 - 9810
• a: 6.3774 ± 0.0003 Å
• b: 10.614 ± 0.0005 Å
• c: 26.4051 ± 0.0019 Å
• α: 90°
• β: 103.339 ± 0.006°
• γ: 90°
• Cell volume: 1739.13 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No