Information card for entry 7156000

Structure parameters

• Chemical name: 6,7-dihydro-5-(1-methylethyl)-6-[(2-nitrophenyl)sulfonyl]-5H-dibenz[c,e]azepine
• Formula: C23 H22 N2 O4 S
• Calculated formula: C23 H22 N2 O4 S
• SMILES: C1c2ccccc2c2ccccc2C(C(C)C)N1S(=O)(=O)c1ccccc1N(=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: 10.1508 ± 0.001 Å
• b: 14.2203 ± 0.0012 Å
• c: 14.6966 ± 0.0014 Å
• α: 90°
• β: 106.099 ± 0.01°
• γ: 90°
• Cell volume: 2038.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1094
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No