Information card for entry 7207173

Structure parameters

• Common name: 1,3-benzothiazole-2-yl
• Formula: C17 H15 Cl N2 O2 S
• Calculated formula: C17 H15 Cl N2 O2 S
• SMILES: c1(ccc(cc1)Cl)OC(C(=O)Nc1nc2c(cccc2)s1)(C)C
• 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: 12.097 ± 0.003 Å
• b: 10.088 ± 0.002 Å
• c: 26.807 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3271.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.318
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No