Information card for entry 2219536

Structure parameters

• Chemical name: 1-Bromoacetyl-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-one
• Formula: C23 H26 Br N O4
• Calculated formula: C23 H26 Br N O4
• SMILES: BrCC(=O)N1[C@H]([C@@H](C(=O)[C@@H]([C@H]1c1ccc(OC)cc1)C)C)c1ccc(OC)cc1
• Title of publication: 1-Bromoacetyl-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-one
• Authors of publication: Ramachandran, R.; Aridoss, G.; Velmurugan, D.; Kabilan, S.; Jeong, Y. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2009 - o2010
• a: 12.9487 ± 0.0009 Å
• b: 25.2882 ± 0.0018 Å
• c: 8.9701 ± 0.0006 Å
• α: 90°
• β: 132.93 ± 0.001°
• γ: 90°
• Cell volume: 2150.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes