Information card for entry 7116164

Structure parameters

• Formula: C30 H23 N3 O8 S
• Calculated formula: C30 H23 N3 O8 S
• SMILES: S(=O)(=O)(/N=C1\Oc2ccccc2[C@@]21C[C@@H](O[C@@H]2c1cc(N(=O)=O)ccc1)c1cccc(N(=O)=O)c1)c1ccc(cc1)C.S(=O)(=O)(/N=C1\Oc2ccccc2[C@]21C[C@H](O[C@H]2c1cc(N(=O)=O)ccc1)c1cccc(N(=O)=O)c1)c1ccc(cc1)C
• Title of publication: Intramolecular annulation of aromatic rings with N-sulfonyl 1,2,3-triazoles: divergent synthesis of 3-methylene-2,3-dihydrobenzofurans and 3-methylene-2,3-dihydroindoles
• Authors of publication: Xiang-Ying Tang; Yong-Sheng Zhang; Lv He; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 133
• a: 11.441 ± 0.002 Å
• b: 15.055 ± 0.003 Å
• c: 15.927 ± 0.003 Å
• α: 90°
• β: 97.324 ± 0.004°
• γ: 90°
• Cell volume: 2721 ± 0.9 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: 0.0938
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No