Information card for entry 2235851

Structure parameters

• Chemical name: 2-Anilino-4-(1,3-benzothiazol-2-yl)-5-(4-chlorobenzoyl)thiophene-3-carbonitrile
• Formula: C25 H14 Cl N3 O S2
• Calculated formula: C25 H14 Cl N3 O S2
• SMILES: Clc1ccc(C(=O)c2sc(Nc3ccccc3)c(c2c2sc3c(n2)cccc3)C#N)cc1
• Title of publication: 2-Anilino-4-(1,3-benzothiazol-2-yl)-5-(4-chlorobenzoyl)thiophene-3-carbonitrile
• Authors of publication: Fun, Hoong-Kun; Chia, Tze Shyang; Abdel-Aziz, Hatem A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2529
• a: 6.9469 ± 0.0002 Å
• b: 7.6722 ± 0.0003 Å
• c: 20.9874 ± 0.0007 Å
• α: 91.519 ± 0.001°
• β: 97.577 ± 0.001°
• γ: 107.791 ± 0.001°
• Cell volume: 1053.15 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 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: 0.0342
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes