Information card for entry 7154103

Structure parameters

• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: O=C(C[C@H]1N[C@H](CC1)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: 5.421 ± 0.002 Å
• b: 11.015 ± 0.003 Å
• c: 28.258 ± 0.006 Å
• α: 90°
• β: 100.74 ± 0.004°
• γ: 90°
• Cell volume: 1657.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No