Information card for entry 7158325

Structure parameters

• Formula: C29 H27 N O7 S
• Calculated formula: C29 H27 N O7 S
• SMILES: S(=O)(=O)(N1c2c(oc3c2cccc3)[C@H](c2ccc(OC)cc2)[C@H](C(=O)C1)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1c2c(oc3c2cccc3)[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)C1)C(=O)OCC)c1ccc(cc1)C
• 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: 8.1947 ± 0.0001 Å
• b: 13.0078 ± 0.0002 Å
• c: 13.8955 ± 0.0002 Å
• α: 112.119 ± 0.002°
• β: 96.231 ± 0.001°
• γ: 100.047 ± 0.001°
• Cell volume: 1326.27 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0448
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No