Information card for entry 2206001

Structure parameters

• Common name: Nafazatrom
• Chemical name: 3-methyl-1-[2-(2-naphthyloxy)ethyl]-1H-pyrazol-5-ol
• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: c1c(ccc2ccccc12)OCCn1nc(cc1O)C
• Title of publication: The enol form of nafazatrom
• Authors of publication: Hempel, Andrew; Camerman, Norman; Camerman, Arthur; Mastropaolo, Donald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1544 - o1545
• a: 28.83 ± 0.005 Å
• b: 10.896 ± 0.002 Å
• c: 8.879 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789.2 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes