Information card for entry 2240586

Structure parameters

• Chemical name: Methyl 5-bromo-2-[(2-chloroquinolin-3-yl)methoxy]benzoate
• Formula: C18 H13 Br Cl N O3
• Calculated formula: C18 H13 Br Cl N O3
• SMILES: n1c(Cl)c(cc2ccccc12)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: 7.3185 ± 0.0004 Å
• b: 18.4177 ± 0.0007 Å
• c: 11.787 ± 0.0005 Å
• α: 90°
• β: 93.609 ± 0.004°
• γ: 90°
• Cell volume: 1585.62 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes