Information card for entry 2311150

Structure parameters

• Chemical name: 7-Bromo-3,3-dibutyl-8-methoxy-2,3-dihydrobenzo[<i>b</i>][1,4]thiazepin-4(5<i>H</i>)-one
• Formula: C18 H26 Br N O2 S
• Calculated formula: C18 H26 Br N O2 S
• SMILES: Brc1c(OC)cc2SCC(C(=O)Nc2c1)(CCCC)CCCC
• Title of publication: 7-Bromo-3,3-dibutyl-8-meth-oxy-2,3-di-hydro-1,5-benzothia-zepin-4(5H)-one.
• Authors of publication: Deepu, C. V.; Manjula, M.; Pampa, K. J.; Bhadregowda, D. G.; Lokanath, N. K.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 7
• Pages of publication: o1129
• a: 7.7844 ± 0.0018 Å
• b: 11.251 ± 0.002 Å
• c: 22.039 ± 0.006 Å
• α: 90°
• β: 98.199 ± 0.008°
• γ: 90°
• Cell volume: 1910.5 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No