Information card for entry 2237903

Structure parameters

• Chemical name: 2-[(2-Chloroquinolin-3-yl)(hydroxy)methyl]acrylonitrile
• Formula: C13 H9 Cl N2 O
• Calculated formula: C13 H9 Cl N2 O
• SMILES: Clc1nc2ccccc2cc1C(O)C(=C)C#N
• Title of publication: 2-[(2-Chloroquinolin-3-yl)(hydroxy)methyl]acrylonitrile
• Authors of publication: Anuradha, T.; Srinivasan, J.; Seshadri, P. R.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o779
• a: 12.2879 ± 0.0012 Å
• b: 9.6422 ± 0.0011 Å
• c: 10.3642 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes