Information card for entry 2240374

Structure parameters

• Chemical name: Isobutyl 4-(2-chlorophenyl)-5-cyano-6-{(<i>E</i>)-[(dimethylamino)methylidene]amino}-2-methyl-4<i>H</i>-pyran-3-carboxylate
• Formula: C21 H24 Cl N3 O3
• Calculated formula: C21 H24 Cl N3 O3
• SMILES: CN(C)/C=N/C1=C(C#N)C(C(=C(C)O1)C(=O)OCC(C)C)c1ccccc1Cl
• Title of publication: Crystal structure of isobutyl 4-(2-chlorophenyl)-5-cyano-6-{(<i>E</i>)-[(dimethylamino)methylidene]amino}-2-methyl-4<i>H</i>-pyran-3-carboxylate
• Authors of publication: Mohandas, T.; Kumar, C. Udhaya; Devi, S. Aruna; Prakasam, B. Arul; Sakthivel, P.; Vidhyasagar, T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o101 - o102
• a: 15.6836 ± 0.0016 Å
• b: 15.2523 ± 0.0013 Å
• c: 9.3283 ± 0.0008 Å
• α: 90°
• β: 105.016 ± 0.002°
• γ: 90°
• Cell volume: 2155.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1253
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes