Information card for entry 1554703

Structure parameters

• Formula: C17 H16 Br3 N O2 S
• Calculated formula: C17 H16 Br3 N O2 S
• SMILES: BrC(=C(\Br)N(S(=O)(=O)c1ccc(cc1)C)CCBr)\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: 8.2985 ± 0.0003 Å
• b: 12.4303 ± 0.0006 Å
• c: 19.4432 ± 0.0008 Å
• α: 90°
• β: 101.322 ± 0.001°
• γ: 90°
• Cell volume: 1966.59 ± 0.14 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No