Information card for entry 7207174

Structure parameters

• Common name: 6-methyl-1,3-benzothiazole-2-yl
• Formula: C18 H17 Cl N2 O2 S
• Calculated formula: C18 H17 Cl N2 O2 S
• SMILES: s1c2c(nc1NC(=O)C(Oc1ccc(Cl)cc1)(C)C)ccc(c2)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: 14.1449 ± 0.0013 Å
• b: 9.9181 ± 0.0009 Å
• c: 25.167 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3530.7 ± 0.5 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: 0.0647
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No