Information card for entry 4027123

Structure parameters

• Common name: compound 4
• Chemical name: 1,3-bis(4-methoxyphenyl)-5-o-tolyl-1,3,5-triazinane-2,4,6-trione
• Formula: C28 H25 N3 O6.5
• Calculated formula: C28 H25 N3 O6.5
• SMILES: C1(=O)N(C(=O)N(C(=O)N1c1ccc(cc1)OC)c1c(cccc1)C)c1ccc(cc1)OC.O1CCCC1.O
• Title of publication: Atropisomers of Hindered Triarylisocyanurates: Structure, Conformation, Stereodynamics, and Absolute Configuration
• Authors of publication: Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3373 - 3380
• a: 11.8047 ± 0.0017 Å
• b: 13.2341 ± 0.0019 Å
• c: 33.916 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5298.5 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No