Information card for entry 4507983

Structure parameters

• Formula: C44 H62 N4 O6
• Calculated formula: C44 H62 N4 O6
• SMILES: COc1ccc2CCCC(=N\NC(=O)O[C@H]3C[C@H](CC[C@@H]3C(C)C)C)/c2c1c1c2C(=N\NC(=O)O[C@H]3C[C@H](CC[C@@H]3C(C)C)C)/CCCc2ccc1OC
• Title of publication: Preparative Resolution of (±)-Bis-tetralone by Means of Autoseeded Preferential Crystallization Induced by Solvent Evaporation (ASPreCISE)
• Authors of publication: Mahieux, J.; Sanselme, M.; Harthong, S.; Melan, C.; Aronica, C.; Guy, L.; Coquerel, G.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3621
• a: 12.1738 ± 0.0005 Å
• b: 12.1738 ± 0.0005 Å
• c: 51.834 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6652.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2157
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No