Information card for entry 7119839

Structure parameters

• Formula: C28 H27 N O4 S
• Calculated formula: C28 H27 N O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@H]2CC(=C[C@]2(C1)C(=O)OCC)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@H]2CC(=C[C@@]2(C1)C(=O)OCC)c1ccccc1)c1ccc(cc1)C
• Title of publication: A phosphine mediated sequential annulation process of 2-tosylaminochalcones with MBH carbonates to construct functionalized aza-benzobicyclo[4.3.0] derivatives.
• Authors of publication: Zhang, Qinglong; Zhu, Yannan; Jin, Hongxing; Huang, You
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 28
• Pages of publication: 3974
• a: 9.1267 ± 0.0018 Å
• b: 10.848 ± 0.002 Å
• c: 24.209 ± 0.005 Å
• α: 90°
• β: 90.86 ± 0.03°
• γ: 90°
• Cell volume: 2396.6 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No