Information card for entry 8107139

Structure parameters

• Common name: 4-[(Benzo[1,3]dioxol-5-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro -pyrazol-3-one
• Chemical name: 4-[(Benzo[1,3]dioxol-5-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro -pyrazol-3-one
• Formula: C19 H17 N3 O3
• Calculated formula: C19 H17 N3 O3
• SMILES: c1(ccccc1)N1C(=O)C(=C(C)N1C)/N=C/c1ccc2c(c1)OCO2
• Title of publication: The crystal structure of 4-[(benzo[1,3]dioxol-5-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one, C19H17N3O3
• Authors of publication: Aqlan, Faisal M. S.; Nadeem Arshad, Muhammad; Asiri, Abdullah M.; Khan, Khalid A.; Zayed, Mohie E. M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1181 - 1183
• a: 7.1173 ± 0.0004 Å
• b: 25.051 ± 0.002 Å
• c: 9.3822 ± 0.0008 Å
• α: 90°
• β: 100.484 ± 0.006°
• γ: 90°
• Cell volume: 1644.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No