Information card for entry 2240590

Structure parameters

• Chemical name: {5-[(2-Chloroquinolin-3-yl)methoxy]-4-(hydroxymethyl)-6-methyl-pyridin-3-yl}methanol
• Formula: C18 H17 Cl N2 O3
• Calculated formula: C18 H17 Cl N2 O3
• SMILES: n1c(Cl)c(cc2ccccc12)COc1c(ncc(c1CO)CO)C
• 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: 9.7866 ± 0.0003 Å
• b: 15.3336 ± 0.0004 Å
• c: 10.657 ± 0.0003 Å
• α: 90°
• β: 92.381 ± 0.003°
• γ: 90°
• Cell volume: 1597.85 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes