Information card for entry 2206242

Structure parameters

• Chemical name: 2-(4-chlorobenzamido)ethanaminium chloride
• Formula: C9 H12 Cl2 N2 O
• Calculated formula: C9 H12 Cl2 N2 O
• SMILES: [Cl-].Clc1ccc(cc1)C(=O)NCC[NH3+]
• Title of publication: A monoamine oxidase B inhibitor: <i>N</i>-(2-aminoethyl)-<i>p</i>-chlorobenzamide (Ro16-6491) hydrochloride
• Authors of publication: Hempel, Andrew; Camerman, Norman; Mastropaolo, Donald; Camerman, Arthur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2283 - o2285
• a: 6.726 ± 0.002 Å
• b: 6.837 ± 0.002 Å
• c: 25.267 ± 0.005 Å
• α: 83.57 ± 0.02°
• β: 83.03 ± 0.02°
• γ: 88.03 ± 0.02°
• Cell volume: 1145.8 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes