Information card for entry 2212926

Structure parameters

• Chemical name: 2-(2-Chloroacetyl)-6,7-dimethoxy-1-(phenoxymethyl)-1,2,3,4- tetrahydroisoquinoline
• Formula: C20 H22 Cl N O4
• Calculated formula: C20 H22 Cl N O4
• SMILES: ClCC(=O)N1C(c2cc(OC)c(OC)cc2CC1)COc1ccccc1
• Title of publication: 2-(2-Chloroacetyl)-6,7-dimethoxy-1-(phenoxymethyl)-1,2,3,4-tetrahydroisoquinoline
• Authors of publication: Zhi-Hong Zou; Yong Ling; Wen-Long Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1596 - o1597
• a: 8.711 ± 0.0017 Å
• b: 9.655 ± 0.0019 Å
• c: 12.668 ± 0.003 Å
• α: 93.69 ± 0.03°
• β: 107.82 ± 0.03°
• γ: 111.1 ± 0.03°
• Cell volume: 927.9 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes