Information card for entry 2239827

Structure parameters

• Chemical name: (<i>Z</i>)-3-Benzyloxy-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dien-1-one
• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: Oc1ccc(cc1N/C=C/1C(=O)C=C(OCc2ccccc2)C=C1)C
• Title of publication: Crystal structure of (<i>Z</i>)-3-benzyloxy-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dien-1-one
• Authors of publication: Ghichi, Nadir; Benosmane, Ali; Benboudiaf, Ali; Merazig, Hocine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o957 - o958
• a: 12.594 ± 0.005 Å
• b: 9.303 ± 0.005 Å
• c: 14.997 ± 0.005 Å
• α: 90°
• β: 96.402 ± 0.005°
• γ: 90°
• Cell volume: 1746.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes