Information card for entry 7158324

Structure parameters

• Formula: C29 H29 N O5 S
• Calculated formula: C29 H29 N O5 S
• SMILES: S(=O)(=O)(N1C2=C([C@@H](c3ccccc3)[C@H](C(=O)OCC)[C@@H](O)C1)Cc1c2cccc1)c1ccc(cc1)C.S(=O)(=O)(N1C2=C([C@H](c3ccccc3)[C@@H](C(=O)OCC)[C@H](O)C1)Cc1c2cccc1)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: 11.0425 ± 0.0001 Å
• b: 16.3615 ± 0.0001 Å
• c: 14.8646 ± 0.0001 Å
• α: 90°
• β: 102.389 ± 0.001°
• γ: 90°
• Cell volume: 2623.08 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No