Information card for entry 2240633

Structure parameters

• Chemical name: 2-Chloro-3-(dimethoxymethyl)-6-methoxyquinoline
• Formula: C13 H14 Cl N O3
• Calculated formula: C13 H14 Cl N O3
• SMILES: n1c(Cl)c(cc2cc(ccc12)OC)C(OC)OC
• Title of publication: Crystal structure of 2-chloro-3-(dimethoxymethyl)-6-methoxyquinoline
• Authors of publication: Chandrika, Nanjappa; Suresha Kumara, Tholappanavara H.; Jasinski, Jerry P.; Millikan, Sean P.; Yathirajan, Hemmige S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o364 - o365
• a: 27.1156 ± 0.0009 Å
• b: 7.1401 ± 0.0003 Å
• c: 13.0804 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2532.47 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes