Information card for entry 2022743

Structure parameters

• Common name: Amitriptynolium 4-methoxybenzoate monohydrate
• Chemical name: (3-{2-Hydroxytricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium 4-methoxybenzoate monohydrate
• Formula: C28 H35 N O5
• Calculated formula: C28 H35 N O5
• SMILES: OC1(c2ccccc2CCc2ccccc12)CCC[NH+](C)C.[O-]C(=O)c1ccc(OC)cc1.O
• Title of publication: Syntheses, crystal structures and Hirshfeld surface analyses of four mol-ecular salts of amitriptynol.
• Authors of publication: Vinaya, ?; Anil Kumar, Haleyur G.; Mohan Kumar, Thaluru M.; Lakshmana, Beliyaiah; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 5
• Pages of publication: 451 - 457
• a: 6.2398 ± 0.0002 Å
• b: 14.7216 ± 0.0004 Å
• c: 13.5383 ± 0.0004 Å
• α: 90°
• β: 94.229 ± 0.001°
• γ: 90°
• Cell volume: 1240.24 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes