Information card for entry 2234112

Structure parameters

• Chemical name: (<i>E</i>)-3-(2-Chlorophenyl)-2-[(2-formylphenoxy)methyl]prop-2-enenitrile
• Formula: C17 H12 Cl N O2
• Calculated formula: C17 H12 Cl N O2
• SMILES: Clc1c(/C=C(COc2ccccc2C=O)/C#N)cccc1
• Title of publication: (<i>E</i>)-3-(2-Chlorophenyl)-2-[(2-formylphenoxy)methyl]prop-2-enenitrile
• Authors of publication: Manikandan, N.; Murugavel, S.; Kannan, D.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o934
• a: 7.5022 ± 0.0004 Å
• b: 7.8301 ± 0.0004 Å
• c: 13.2379 ± 0.0008 Å
• α: 75.47 ± 0.003°
• β: 84.696 ± 0.002°
• γ: 70.935 ± 0.002°
• Cell volume: 711.43 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes