Information card for entry 8105565

Structure parameters

• Formula: C18 H15 Cl2 N3 O
• Calculated formula: C18 H15 Cl2 N3 O
• SMILES: c1cc(c(cc1/C=N/C1=C(C)N(C)N(C1=O)c1ccccc1)Cl)Cl
• Title of publication: The crystal structure of 4-((3,4-dichlorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one, C18H15Cl2N3O
• Authors of publication: Atalay, Sehriman
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 131 - 132
• a: 9.37 ± 0.002 Å
• b: 28.367 ± 0.009 Å
• c: 6.7161 ± 0.0016 Å
• α: 90°
• β: 103.1 ± 0.02°
• γ: 90°
• Cell volume: 1738.7 ± 0.8 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: 0.1257
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No