Information card for entry 7207177

Structure parameters

• Common name: 6-chloro-1,3-benzothiazole-2-yl
• Formula: C18 H18 Cl2 N2 O3 S
• Calculated formula: C18 H18 Cl2 N2 O3 S
• SMILES: s1c(NC(=O)C(Oc2ccc(Cl)cc2)(C)C)nc2ccc(Cl)cc12.OC
• Title of publication: Intramolecular hypervalent CO⋯S interactions in a series of 1,3-benzothiazole derivatives
• Authors of publication: Navarrete-Vázquez, Gabriel; Alaniz-Palacios, Alfredo; Tlahuextl, Margarita; Bernal-Uruchurtu, Margarita; Tlahuext, Hugo
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1256
• a: 7.2962 ± 0.0007 Å
• b: 9.8387 ± 0.001 Å
• c: 13.9567 ± 0.0014 Å
• α: 77.188 ± 0.002°
• β: 84.71 ± 0.002°
• γ: 76.498 ± 0.002°
• Cell volume: 949.07 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No