Information card for entry 1575029

Structure parameters

• Chemical name: (R,Z)-4-((3-(4-cyanophenyl)-4-oxo-6-(trifluoromethyl)-1,3-thiazinan-2-ylidene)amino)benzonitrile chloroform solvate
• Formula: C19.33 H11.33 Cl F3 N4 O S
• Calculated formula: C19.3333 H11.3333 Cl F3 N4 O S
• Title of publication: Isothiourea catalysed enantioselective generation of point and axially chiral iminothia- and iminoselenazinanones
• Authors of publication: Nimmo, Alastair J.; Goodfellow, Alister S.; Guntley, Jacob T.; McKay, Aidan P.; Cordes, David B.; Bühl, Michael; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 10494 - 10502
• a: 21.67271 ± 0.00016 Å
• b: 21.67271 ± 0.00016 Å
• c: 10.76754 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4379.99 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No