Information card for entry 2226465

Structure parameters

• Chemical name: (2-Chloro-8-methoxyquinolin-3-yl)methanol monohydrate
• Formula: C11 H12 Cl N O3
• Calculated formula: C11 H12 Cl N O3
• SMILES: Clc1nc2c(OC)cccc2cc1CO.O
• Title of publication: (2-Chloro-8-methoxyquinolin-3-yl)methanol monohydrate
• Authors of publication: Roopan, S. Mohana; Khan, F. Nawaz; Kumar, A. Sudheer; Hathwar, Venkatesha R.; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1542
• a: 9.161 ± 0.005 Å
• b: 14.246 ± 0.005 Å
• c: 9.464 ± 0.005 Å
• α: 90°
• β: 116.819 ± 0.005°
• γ: 90°
• Cell volume: 1102.3 ± 0.9 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes