Information card for entry 1554702

Structure parameters

• Formula: C21 H25 N O4 S
• Calculated formula: C21 H25 N O4 S
• 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: 10.994 ± 0.013 Å
• b: 12.052 ± 0.015 Å
• c: 16.9 ± 0.02 Å
• α: 95.131 ± 0.011°
• β: 99.76 ± 0.011°
• γ: 103.107 ± 0.011°
• Cell volume: 2130 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2175
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2554
• Weighted residual factors for all reflections included in the refinement: 0.3338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No