Information card for entry 2209545

Structure parameters

• Chemical name: 2-(2-Chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Formula: C13 H16 Cl N O3
• Calculated formula: C13 H16 Cl N O3
• SMILES: ClCC(=O)N1CCc2cc(OC)c(OC)cc2C1
• Title of publication: 2-(2-Chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Authors of publication: Yong Ling; Hao Xu; Zhi-Hong Zou; Cheng Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2775 - o2777
• a: 8.6561 ± 0.0009 Å
• b: 17.7944 ± 0.0018 Å
• c: 9.309 ± 0.0011 Å
• α: 90°
• β: 117.22 ± 0.03°
• γ: 90°
• Cell volume: 1275.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes