Information card for entry 2242530

Structure parameters

• Chemical name: 3-Octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
• Formula: C31 H46 Cl N O7
• Calculated formula: C31 H46 Cl N O7
• SMILES: [Cl-].[NH2+]1[C@@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)[C@@H]([C@H]1c1cc(OC)c(OC)c(OC)c1)CCCCCCCC.[Cl-].[NH2+]1[C@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)[C@H]([C@@H]1c1cc(OC)c(OC)c(OC)c1)CCCCCCCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
• Authors of publication: Siddiqui, Rubina; Iqbal, Urooj; Saify, Zafar Saeed; Akhter, Shammim; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 931 - 934
• a: 14.1073 ± 0.0003 Å
• b: 16.0156 ± 0.0003 Å
• c: 13.7785 ± 0.0003 Å
• α: 90°
• β: 95.006 ± 0.001°
• γ: 90°
• Cell volume: 3101.2 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes