Information card for entry 7159989

Structure parameters

• Chemical name: SJG_DK_03_273
• Formula: C12 H16 N2 O5 S
• Calculated formula: C12 H16 N2 O5 S
• Title of publication: Deciphering substitution effects on reductive hydroalkoxylation of alkynyl aminols for stereoselective synthesis of morpholines and 1,4-oxazepanes: total synthesis of tridemorph and fenpropimorph.
• Authors of publication: Gharpure, Santosh J.; Kalita, Deepika; Somani, Shipra; Pal, Juhi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 27
• Pages of publication: 5529 - 5533
• a: 10.267 ± 0.0015 Å
• b: 5.7556 ± 0.0006 Å
• c: 11.9973 ± 0.0014 Å
• α: 90°
• β: 98.887 ± 0.012°
• γ: 90°
• Cell volume: 700.44 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No