Information card for entry 2240587

Structure parameters

• Chemical name: Methyl 5-bromo-2-[(2-chloro-6-methylquinolin-3-yl)methoxy]benzoate
• Formula: C19 H15 Br Cl N O3
• Calculated formula: C19 H15 Br Cl N O3
• SMILES: n1c(Cl)c(cc2cc(ccc12)C)COc1c(cc(Br)cc1)C(=O)OC
• Title of publication: Crystal structures of five (2-chloroquinolin-3-yl)methyl ethers: supramolecular assembly in one and two dimensions mediated by hydrogen bonding and π‒π stacking
• Authors of publication: Sowmya, Haliwana B. V.; Suresha Kumara, Tholappanavara H.; Gopalpur, Negendrappa; 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: 6
• Pages of publication: 609 - 617
• a: 15.192 ± 0.0003 Å
• b: 11.98641 ± 0.00019 Å
• c: 19.0307 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3465.44 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes