Information card for entry 7158323

Structure parameters

• Chemical name: ss
• Formula: C28 H25 N O5 S2
• Calculated formula: C28 H25 N O5 S2
• SMILES: S(=O)(=O)(N1CC(=O)[C@H](C(=O)OCC)[C@@H](c2ccccc2)c2sc3c(c12)cccc3)c1ccc(C)cc1.S(=O)(=O)(N1CC(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2)c2sc3c(c12)cccc3)c1ccc(C)cc1
• Title of publication: Stereoselective [4 + 3] annulation of azadienes and ethyl 4-bromo-3-oxobutanoate: construction of benzindeno-fused azepine derivatives.
• Authors of publication: Shen, Jinhui; Yu, Aimin; Meng, Xiangtai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 41
• Pages of publication: 9026 - 9030
• a: 8.3217 ± 0.0011 Å
• b: 10.3997 ± 0.0014 Å
• c: 15.418 ± 0.002 Å
• α: 84.83 ± 0.002°
• β: 78.631 ± 0.002°
• γ: 85.649 ± 0.002°
• Cell volume: 1300.5 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No