Information card for entry 1545204

Structure parameters

• Formula: C28 H23 Br N2 O2 S
• Calculated formula: C28 H23 Br N2 O2 S
• SMILES: Brc1ccc(N2C(=CN(S(=O)(=O)c3ccc(cc3)C)C3C=CC=CC=C23)c2ccccc2)cc1
• 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: 10.0437 ± 0.0004 Å
• b: 16.2163 ± 0.0008 Å
• c: 15.9031 ± 0.0007 Å
• α: 90°
• β: 107.785 ± 0.005°
• γ: 90°
• Cell volume: 2466.4 ± 0.2 ų
• Cell temperature: 293.6 ± 0.1 K
• Ambient diffraction temperature: 293.6 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.097
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No