Information card for entry 2215954

Structure parameters

• Chemical name: (E)-4-Chloro-2-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-\ yl)iminomethyl]-6-methoxyphenyl 4-methylbenzenesulfonate acetonitrile solvate
• Formula: C28 H27 Cl N4 O5 S
• Calculated formula: C28 H27 Cl N4 O5 S
• SMILES: S(=O)(=O)(Oc1c(OC)cc(Cl)cc1/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1)c1ccc(cc1)C.CC#N
• Title of publication: (<i>E</i>)-4-Chloro-2-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]-6-methoxyphenyl 4-methylbenzenesulfonate acetonitrile solvate
• Authors of publication: Zhen, Xiao-Li; Tian, Xia; Li, Zhen-Chao; Han, Jian-Rong; Liu, Shou-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4397 - o4397
• a: 7.3242 ± 0.0009 Å
• b: 13.2452 ± 0.0017 Å
• c: 15.3145 ± 0.0019 Å
• α: 108.731 ± 0.002°
• β: 93.303 ± 0.002°
• γ: 94.91 ± 0.002°
• Cell volume: 1396.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes