Information card for entry 2018648

Structure parameters

• Chemical name: 3,4-dichloro-<i>N</i>-(2-sulfanylidene-1,3-thiazinan-3-yl)benzamide
• Formula: C11 H10 Cl2 N2 O S2
• Calculated formula: C11 H10 Cl2 N2 O S2
• SMILES: C1(=S)N(CCCS1)NC(=O)c1cc(c(cc1)Cl)Cl
• Title of publication: Planarity of benzoylhydrazine‒dithiocarbazoate tuberculostatics. I. <i>N</i>'-Methyl-substituted 3,4-dichlorobenzoyl monoesters
• Authors of publication: Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o373 - o376
• a: 13.3534 ± 0.001 Å
• b: 11.6813 ± 0.0008 Å
• c: 8.9908 ± 0.0007 Å
• α: 90°
• β: 99.995 ± 0.003°
• γ: 90°
• Cell volume: 1381.15 ± 0.18 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 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: 0.0348
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes