Information card for entry 7151734

Structure parameters

• Common name: Compound-72
• Formula: C30 H35 Cl2 N7 O5 S2
• Calculated formula: C30 H35 Cl2 N7 O5 S2
• SMILES: S(=O)(=O)(n1cnc([C@H]2[C@H]3[C@@H](CN(C3=O)C(c3ccccc3)c3ccccc3)Cc3ncn(S(=O)(=O)N(C)C)c23)c1)N(C)C.ClCCl.S(=O)(=O)(n1cnc([C@@H]2[C@@H]3[C@H](CN(C3=O)C(c3ccccc3)c3ccccc3)Cc3ncn(S(=O)(=O)N(C)C)c23)c1)N(C)C.ClCCl
• 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: 16.9209 ± 0.0013 Å
• b: 10.9678 ± 0.0009 Å
• c: 19.3539 ± 0.0015 Å
• α: 90°
• β: 114.309 ± 0.001°
• γ: 90°
• Cell volume: 3273.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No