Information card for entry 1575031

Structure parameters

• Chemical name: (R,Z)-N-(4-oxo-3-phenyl-6-(trifluoromethyl)-1,3-selenazinan-2-ylidene)benzamide
• Formula: C18 H13 F3 N2 O2 Se
• Calculated formula: C18 H13 F3 N2 O2 Se
• 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: 9.51115 ± 0.00005 Å
• b: 16.17558 ± 0.00009 Å
• c: 10.71507 ± 0.00005 Å
• α: 90°
• β: 91.4505 ± 0.0005°
• γ: 90°
• Cell volume: 1647.97 ± 0.015 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No