Information card for entry 1554704

Structure parameters

• Formula: C17 H14 Br3 N O3 S
• Calculated formula: C17 H14 Br3 N O3 S
• SMILES: Br/C(=C\1OC(CN1S(=O)(=O)c1ccc(Br)cc1)CBr)c1ccccc1
• Title of publication: Reactivity of epoxy-ynamides with metal halides: nucleophile (Br/Cl/OH)-assisted tandem intramolecular 5-exo-dig or 6-endo-dig cyclisation and AgF2-promoted oxidation
• Authors of publication: Anitha, Mandala; Shankar, Mallepalli; Kumara Swamy, K. C.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1133
• a: 6.9458 ± 0.0002 Å
• b: 10.9848 ± 0.0002 Å
• c: 12.6203 ± 0.0004 Å
• α: 95.166 ± 0.002°
• β: 94.677 ± 0.002°
• γ: 97.68 ± 0.002°
• Cell volume: 946.11 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1223
• 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