Information card for entry 7154193

Structure parameters

• Formula: C28 H28 N2 O4 S2
• Calculated formula: C28 H28 N2 O4 S2
• SMILES: S(=O)(=O)(N1[C@H](C=C[C@H]2CN(S(=O)(=O)c3ccc(cc3)C)CC2=C1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C=C[C@@H]2CN(S(=O)(=O)c3ccc(cc3)C)CC2=C1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Rhodium(II)-catalyzed intramolecular formal [4 + 3] cycloadditions of dienyltriazoles: rapid access to fused 2,5-dihydroazepines.
• Authors of publication: Tian, Yu; Wang, Yuanhao; Shang, Hai; Xu, Xudong; Tang, Yefeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 612 - 619
• a: 13.141 ± 0.005 Å
• b: 13.962 ± 0.005 Å
• c: 16.15 ± 0.006 Å
• α: 66.89 ± 0.03°
• β: 74.79 ± 0.04°
• γ: 89.89 ± 0.03°
• Cell volume: 2612.8 ± 1.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1566
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No