Information card for entry 1544978

Structure parameters

• Formula: C29 H26 N2 O2 S
• Calculated formula: C29 H26 N2 O2 S
• SMILES: S(=O)(=O)(/N=C\1N(C2=CC=CC=C[C@H]2[C@@H]1c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C.S(=O)(=O)(/N=C\1N(C2=CC=CC=C[C@@H]2[C@H]1c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Rh(II) Catalyzed High Order Cycloadditions of 8-Azaheptafulvenes with N-Sulfonyl 1,2,3-Triazloes or α-Oxo Diazocompounds.
• Authors of publication: Chen, Wei; Bai, Ya-Li; Luo, Yong-Chun; Xu, Peng-Fei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 364 - 367
• a: 9.6591 ± 0.0007 Å
• b: 15.8903 ± 0.0012 Å
• c: 16.1514 ± 0.0012 Å
• α: 90°
• β: 91.983 ± 0.007°
• γ: 90°
• Cell volume: 2477.5 ± 0.3 ų
• Cell temperature: 290.83 ± 0.1 K
• Ambient diffraction temperature: 290.83 ± 0.1 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: 0.1318
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No