Information card for entry 7153743

Structure parameters

• Formula: C36 H34 N2 O4 S
• Calculated formula: C36 H34 N2 O4 S
• SMILES: N1(C(=O)N([C@@H](C2=C[C@H](C[C@H]([C@@H]12)C(=O)C)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C.N1(C(=O)N([C@H](C2=C[C@@H](C[C@@H]([C@H]12)C(=O)C)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: The diene-transmissive hetero-Diels-Alder reaction of 2-vinyl α,β-unsaturated aldimines: stereoselective synthesis of hexahydroquinazolin-2-ones.
• Authors of publication: Kobayashi, Satoru; Kudo, Kenji; Ito, Ai; Hirama, Satoru; Otani, Takashi; Saito, Takao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 4061 - 4064
• a: 7.925 ± 0.0016 Å
• b: 11.508 ± 0.002 Å
• c: 17.714 ± 0.004 Å
• α: 73.96 ± 0.03°
• β: 81.78 ± 0.03°
• γ: 81.29 ± 0.03°
• Cell volume: 1526 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No