Information card for entry 7207176

Structure parameters

• Common name: 6-ethoxy-1,3-benzothiazole-2-yl
• Formula: C19 H19 Cl N2 O3 S
• Calculated formula: C19 H19 Cl N2 O3 S
• SMILES: c1(ccc(cc1)Cl)OC(C(=O)Nc1nc2c(cc(cc2)OCC)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: 23.731 ± 0.002 Å
• b: 13.7198 ± 0.0014 Å
• c: 17.4841 ± 0.0018 Å
• α: 90°
• β: 102.16 ± 0.002°
• γ: 90°
• Cell volume: 5564.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No