Information card for entry 1502900

Structure parameters

• Formula: C28 H30 N4 O6 S
• Calculated formula: C28 H30 N4 O6 S
• SMILES: S(=O)(=O)(N1CC2=C(C1)[C@@]1(N3N([C@]2(C[C@]1(C)C(=O)OC)C)C(=O)N(C3=O)c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1CC2=C(C1)[C@]1(N3N([C@@]2(C[C@@]1(C)C(=O)OC)C)C(=O)N(C3=O)c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Synthesis of unique scaffolds via Diels-Alder cycloadditions of tetrasubstituted cyclohexadienes.
• Authors of publication: Jones, Amanda L.; Snyder, John K.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1592 - 1595
• a: 29.196 ± 0.01 Å
• b: 11.506 ± 0.004 Å
• c: 19.556 ± 0.007 Å
• α: 90°
• β: 123.663 ± 0.005°
• γ: 90°
• Cell volume: 5468 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No