Information card for entry 7119885

Structure parameters

• Formula: C28 H28 Br N3 O3 S
• Calculated formula: C28 H28 Br N3 O3 S
• SMILES: Brc1ccc(cc1)C(=O)N1N2CCc3ccccc3[C@@H]2N(S(=O)(=O)c2ccc(cc2)C)C[C@@H]1C(=C)C
• Title of publication: Rhodium-catalyzed intermolecular [3+3] cycloaddition of vinyl aziridines with C,N-cyclic azomethine imines: stereospecific synthesis of chiral fused tricyclic 1,2,4-hexahydrotriazines.
• Authors of publication: Zhu, Chao-Ze; Feng, Jian-Jun; Zhang, Junliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 4688 - 4691
• a: 9.2518 ± 0.0012 Å
• b: 18.883 ± 0.003 Å
• c: 15.178 ± 0.002 Å
• α: 90°
• β: 94.143 ± 0.005°
• γ: 90°
• Cell volume: 2644.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No