Information card for entry 1554701

Structure parameters

• Formula: C17 H14 N2 O7 S
• Calculated formula: C17 H14 N2 O7 S
• SMILES: S(=O)(=O)(N(C(=O)C(=O)c1ccccc1)CC1OC1)c1ccc(N(=O)=O)cc1
• 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: 7.4466 ± 0.0005 Å
• b: 24.7338 ± 0.0015 Å
• c: 9.6421 ± 0.0005 Å
• α: 90°
• β: 104.56 ± 0.002°
• γ: 90°
• Cell volume: 1718.87 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No