Information card for entry 7154102

Structure parameters

• Formula: C34 H33 N O2
• Calculated formula: C34 H33 N O2
• SMILES: O=C(C[C@H]1N([C@H](CCC1)CC(=O)c1ccccc1)C(c1ccccc1)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: 23.678 ± 0.006 Å
• b: 14.55 ± 0.002 Å
• c: 19.515 ± 0.004 Å
• α: 90°
• β: 126.678 ± 0.005°
• γ: 90°
• Cell volume: 5392 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No