Information card for entry 2019777

Structure parameters

• Chemical name: 4-Amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Formula: C11 H13 N3 O
• Calculated formula: C11 H13 N3 O
• SMILES: C1(=O)C(=C(C)N(C)N1c1ccccc1)N
• Title of publication: A structural study of 4-aminoantipyrine and six of its Schiff base derivatives
• Authors of publication: Mnguni, Malitsatsi J.; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 7.4519 ± 0.0001 Å
• b: 7.4519 ± 0.0001 Å
• c: 31.8705 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1532.69 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes