Information card for entry 7246056

Structure parameters

• Formula: C21 H14 I N S2
• Calculated formula: C21 H14 I N S2
• Title of publication: 100% atom-economical and highly regio- and stereoselective iodosulfenylation of alkynes: a reagentless and sustainable approach to access (E)-β-iodoalkenyl sulfides and (Z)-tamoxifen
• Authors of publication: Satyanarayana, Appanapalli N. V.; Mukherjee, Nilanjana; Chatterjee, Tanmay
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 779 - 788
• a: 17.9022 ± 0.0003 Å
• b: 6.0537 ± 0.0001 Å
• c: 34.1626 ± 0.0006 Å
• α: 90°
• β: 91.27 ± 0.002°
• γ: 90°
• Cell volume: 3701.45 ± 0.11 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No