Information card for entry 2228204

Structure parameters

• Chemical name: 4-Chloro-<i>N</i>-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
• Formula: C16 H17 Cl N2
• Calculated formula: C16 H17 Cl N2
• SMILES: Clc1ccc(NC)c(C2NCCc3ccccc23)c1
• Title of publication: 4-Chloro-<i>N</i>-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
• Authors of publication: Harrad, Mohamed Anouar; Valerga, Pedro; Puerta, M. Carmen; Ali, Mustapha Ait; Karim, Abdellah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3199
• a: 22.055 ± 0.004 Å
• b: 6.9269 ± 0.0014 Å
• c: 20.699 ± 0.004 Å
• α: 90°
• β: 119.46 ± 0.03°
• γ: 90°
• Cell volume: 2753.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes