Information card for entry 2236606

Structure parameters

• Chemical name: (2<i>E</i>)-2-{[3-Methyl-5-(2-naphthyloxy)-1-phenyl-1<i>H</i>- pyrazol-4-yl]methylidene}hydrazinecarbothioamide monohydrate
• Formula: C22 H21 N5 O2 S
• Calculated formula: C22 H21 N5 O2 S
• SMILES: S=C(N/N=C/c1c(nn(c2ccccc2)c1Oc1cc2ccccc2cc1)C)N.O
• Title of publication: (2<i>E</i>)-2-{[3-Methyl-5-(2-naphthyloxy)-1-phenyl-1<i>H</i>-pyrazol-4-yl]methylidene}hydrazinecarbothioamide monohydrate
• Authors of publication: Fun, Hoong-Kun; Chia, Tze Shyang; Shetty, Shobhitha; Kalluraya, Balakrishna; Nithinchandra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3055 - o3056
• a: 7.9384 ± 0.0002 Å
• b: 11.1512 ± 0.0002 Å
• c: 13.0325 ± 0.0003 Å
• α: 113.481 ± 0.001°
• β: 90.942 ± 0.001°
• γ: 107.359 ± 0.001°
• Cell volume: 997.81 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes