Information card for entry 1542931

Structure parameters

• Chemical name: 2-Methoxy-4-[3-(3-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]phenol
• Formula: C16 H15 N3 O4
• Calculated formula: C16 H15 N3 O4
• SMILES: O=N(=O)c1cccc(C2=NNC(c3cc(OC)c(O)cc3)C2)c1
• Title of publication: 2-Methoxy-4-[3-(3-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]phenol
• Authors of publication: Inturi, Bharathkumar; Roopashree, K. R.; Pujar, Gurubasavaraj V.; Mohammed, Irfan Ali; Devarajegowda, H. C.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160466
• a: 13.1432 ± 0.0011 Å
• b: 13.613 ± 0.0012 Å
• c: 8.3381 ± 0.0007 Å
• α: 90°
• β: 98.495 ± 0.004°
• γ: 90°
• Cell volume: 1475.5 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes