Information card for entry 2239985

Structure parameters

• Chemical name: (<i>E</i>)-(3-Ethyl-1-methyl-2,6-diphenylpiperidin-4-ylidene)amino phenyl carbonate
• Formula: C27 H28 N2 O3
• Calculated formula: C27 H28 N2 O3
• SMILES: O(/N=C/1C[C@H](N([C@H]([C@@H]1CC)c1ccccc1)C)c1ccccc1)C(=O)Oc1ccccc1.O(/N=C/1C[C@@H](N([C@@H]([C@H]1CC)c1ccccc1)C)c1ccccc1)C(=O)Oc1ccccc1
• Title of publication: Crystal structures of (<i>E</i>)-(3-ethyl-1-methyl-2,6-diphenylpiperidin-4-ylidene)amino phenyl carbonate and (<i>E</i>)-(3-isopropyl-1-methyl-2,6-diphenylpiperidin-4-ylidene)amino phenyl carbonate
• Authors of publication: Raghuvarman, B.; Sivakumar, R.; Thanikachalam, V.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 199 - 202
• a: 9.3844 ± 0.0005 Å
• b: 17.8121 ± 0.0008 Å
• c: 14.4077 ± 0.0007 Å
• α: 90°
• β: 107.216 ± 0.002°
• γ: 90°
• Cell volume: 2300.4 ± 0.2 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: 0.0819
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes