Information card for entry 2211487

Structure parameters

• Chemical name: 2-Chloroacetyl-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4- tetrahydroisoquinoline
• Formula: C22 H26 Cl N O5
• Calculated formula: C22 H26 Cl N O5
• SMILES: ClCC(=O)N1C(Cc2cc(OC)c(OC)cc2)c2c(CC1)cc(OC)c(OC)c2
• Title of publication: 2-Chloroacetyl-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Authors of publication: Zhi-Hong Zou; Hui-Bing Zhang; Wen-Long Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5918 - o5919
• a: 16.38 ± 0.003 Å
• b: 15.396 ± 0.003 Å
• c: 16.536 ± 0.003 Å
• α: 90°
• β: 92.24 ± 0.03°
• γ: 90°
• Cell volume: 4167 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes