Information card for entry 7207178

Structure parameters

• Common name: 6-nitro-1,3-benzothiazole-2-yl
• Formula: C17 H14 Cl N3 O4 S
• Calculated formula: C17 H14 Cl N3 O4 S
• SMILES: c1(ccc(cc1)Cl)OC(C(=O)Nc1nc2c(cc(cc2)N(=O)=O)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: 7.395 ± 0.002 Å
• b: 7.653 ± 0.002 Å
• c: 15.958 ± 0.004 Å
• α: 90.156 ± 0.005°
• β: 96.693 ± 0.004°
• γ: 99.998 ± 0.004°
• Cell volume: 883.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No