Information card for entry 2211525

Structure parameters

• Chemical name: 3-[6-(2-Chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl]propanenitrile
• Formula: C17 H11 Cl N2 O2 S
• Calculated formula: C17 H11 Cl N2 O2 S
• SMILES: Clc1c(C(=O)c2cc3SC(=O)N(c3cc2)CCC#N)cccc1
• Title of publication: 3-[6-(2-Chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl]propanenitrile
• Authors of publication: Abdullah Aydın; Mehmet Akkurt; Tijen Önkol; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5933 - o5934
• a: 7.089 ± 0.001 Å
• b: 8.522 ± 0.001 Å
• c: 26.042 ± 0.002 Å
• α: 97.724 ± 0.006°
• β: 91.659 ± 0.006°
• γ: 93.257 ± 0.006°
• Cell volume: 1555.4 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1068
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes