Information card for entry 4035353

Structure parameters

• Formula: C27 H27 N O3
• Calculated formula: C27 H27 N O3
• SMILES: OC(=O)[C@@H]1[C@H]2N([C@H](c3ccccc3)[C@H]1c1ccccc1)CC/C2=C\c1ccccc1.O.OC(=O)[C@H]1[C@@H]2N([C@@H](c3ccccc3)[C@@H]1c1ccccc1)CC/C2=C\c1ccccc1.O
• 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: 8.1355 ± 0.0014 Å
• b: 27.205 ± 0.005 Å
• c: 9.9493 ± 0.0015 Å
• α: 90°
• β: 92.541 ± 0.016°
• γ: 90°
• Cell volume: 2199.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3509
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.3406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No