Information card for entry 7151733

Structure parameters

• Common name: Compound-66
• Formula: C24 H26 N4 O3 S
• Calculated formula: C24 H26 N4 O3 S
• SMILES: S(=O)(=O)(N(C)C)n1cnc2c1[C@@H](c1ccccc1)[C@@H]1C(=O)N(Cc3ccccc3)C[C@H]1C2.S(=O)(=O)(N(C)C)n1cnc2c1[C@H](c1ccccc1)[C@H]1C(=O)N(Cc3ccccc3)C[C@@H]1C2
• Title of publication: Intramolecular Diels-Alder chemistry of 4-vinylimidazoles.
• Authors of publication: He, Yong; Krishnamoorthy, Pasupathy; Lima, Heather M.; Chen, Yingzhong; Wu, Haiyan; Sivappa, Rasapalli; Dias, H. V. Rasika; Lovely, Carl J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2685 - 2701
• a: 10.5806 ± 0.0005 Å
• b: 10.1271 ± 0.0005 Å
• c: 40.3707 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4325.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No