Information card for entry 1555029

Structure parameters

• Formula: C17 H15 N O3 S
• Calculated formula: C17 H15 N O3 S
• SMILES: S(=O)(=O)(/N=C/c1coc2c1cc(cc2)C)c1ccc(cc1)C
• 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: 5.9669 ± 0.0002 Å
• b: 11.4767 ± 0.0003 Å
• c: 21.9463 ± 0.0007 Å
• α: 90°
• β: 96.78 ± 0.001°
• γ: 90°
• Cell volume: 1492.38 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No