Information card for entry 4035355

Structure parameters

• Formula: C29 H35 N3 O7
• Calculated formula: C29 H35 N3 O7
• SMILES: O1[C@H]2N(Cc3ccc(N(=O)=O)cc3)CCC[C@H]2[C@H](c2ccc(N(=O)=O)cc2)C2=C1CC(CC2=O)(C)C.CCO.O1[C@@H]2N(Cc3ccc(N(=O)=O)cc3)CCC[C@@H]2[C@@H](c2ccc(N(=O)=O)cc2)C2=C1CC(CC2=O)(C)C.CCO
• Title of publication: Metal Free C-H Functionalization Enabled Diastereoselective Multicomponent Reaction of N-Heterocycles to Fused Heteropolycycles.
• Authors of publication: Mandal, Sumana; Dwari, Soumita; Jana, Chandan K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 8874 - 8887
• a: 11.687 ± 0.0016 Å
• b: 26.637 ± 0.003 Å
• c: 9.4862 ± 0.001 Å
• α: 90°
• β: 104.776 ± 0.012°
• γ: 90°
• Cell volume: 2855.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No