Information card for entry 7159988

Structure parameters

• Chemical name: SJG_DK_7_MEMB_TMS
• Formula: C20 H25 N O3 S
• Calculated formula: C20 H25 N O3 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: 7.8103 ± 0.0007 Å
• b: 13.6493 ± 0.0013 Å
• c: 17.9317 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1911.6 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No