Information card for entry 2231515

Structure parameters

• Chemical name: 2-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-methyl- 1,3-benzothiazole
• Formula: C24 H21 N3 O S
• Calculated formula: C24 H21 N3 O S
• SMILES: s1c(nc2ccc(cc12)C)N1N=C(c2ccccc2)CC1c1ccc(OC)cc1
• Title of publication: 2-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-methyl-1,3-benzothiazole
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Himaja, M.; Munirajasekhar, D.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2412
• a: 22.632 ± 0.003 Å
• b: 11.1961 ± 0.0012 Å
• c: 16.1137 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4083.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes