Information card for entry 1555030

Structure parameters

• Formula: C21 H16 Br N O4 S
• Calculated formula: C21 H16 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)N2[C@]3(C=CC(=O)[C@@H]4[C@H]3[C@@]4(C2)C=O)c2ccccc2)cc1.Brc1ccc(S(=O)(=O)N2[C@@]3(C=CC(=O)[C@H]4[C@@H]3[C@]4(C2)C=O)c2ccccc2)cc1
• Title of publication: Rhodium(ii)-catalyzed divergent intramolecular tandem cyclization of N- or O-tethered cyclohexa-2,5-dienones with 1-sulfonyl-1,2,3-triazole: synthesis of cyclopropa[cd]indole and benzofuran derivatives
• Authors of publication: Zhu, Cheng-Zhi; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2884
• a: 7.1629 ± 0.0002 Å
• b: 10.9804 ± 0.0004 Å
• c: 12.5285 ± 0.0004 Å
• α: 102.431 ± 0.001°
• β: 97.658 ± 0.001°
• γ: 98.768 ± 0.001°
• Cell volume: 936.85 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No