Information card for entry 7155999

Structure parameters

• Chemical name: 6,7-dihydro-4-nitro-6-[(1-phenyl-2-methyl)propyl]-dibenzo[d,f][1,2]thiazepine 5,5-dioxide
• Formula: C23 H22 N2 O4 S
• Calculated formula: C23 H22 N2 O4 S
• SMILES: C1c2ccccc2c2cccc(c2S(=O)(=O)N1C(c1ccccc1)C(C)C)N(=O)=O
• Title of publication: Axial stereocontrol in tropos dibenz[c,e]azepines: the individual and cooperative effects of alkyl substituents
• Authors of publication: Balgobin, Sinead M. C.; Brookes, Dominic J.; Jiang, Junxiang; Pritchard, Robin G.; Wallace, Timothy W.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 14.3715 ± 0.0005 Å
• b: 14.9202 ± 0.0005 Å
• c: 19.0907 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4093.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0962
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No