Information card for entry 1569308

Structure parameters

• Formula: C16 H18 I2 N2 O3 S
• Calculated formula: C16 H18 I2 N2 O3 S
• Title of publication: Construction of pyrroles, furans and thiophenes <i>via</i> intramolecular cascade desulfonylative/dehydrogenative cyclization of vinylidenecyclopropanes induced by NXS (X = I or Br).
• Authors of publication: Meng, Zhe; Yan, Jun; Ning, Chao; Shi, Min; Wei, Yin
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 28
• Pages of publication: 7648 - 7655
• a: 11.555 ± 0.0004 Å
• b: 8.3352 ± 0.0002 Å
• c: 20.4748 ± 0.0006 Å
• α: 90°
• β: 105.348 ± 0.001°
• γ: 90°
• Cell volume: 1901.67 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0277
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No