Information card for entry 8107170

Structure parameters

• Formula: C22 H27 Cl N2 O3
• Calculated formula: C22 H27 Cl N2 O3
• SMILES: c12ccccc1[nH]c1c2C[C@H](C(=O)OC)[NH2+][C@H]1c1ccc(cc1)C(C)C.[Cl-].O
• Title of publication: The crystal structure of (1S,3R)-1-(4-isopropylphenyl)-3-(methoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-iumchloride monohydrate, C22H27ClN2O3
• Authors of publication: Zhang, Jingxiao; Gu, Miao; Bai, Xinyu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 619 - 621
• a: 8.6797 ± 0.0003 Å
• b: 9.8809 ± 0.0003 Å
• c: 24.7824 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2125.42 ± 0.12 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No