Information card for entry 4035352

Structure parameters

• Formula: C27 H21 F2 N O3
• Calculated formula: C27 H21 F2 N O3
• SMILES: o1c2c(c3O[C@@H]4N(Cc5ccc(F)cc5)CC[C@@H]4[C@H](c3c1=O)c1ccc(F)cc1)cccc2.o1c2c(c3O[C@H]4N(Cc5ccc(F)cc5)CC[C@H]4[C@@H](c3c1=O)c1ccc(F)cc1)cccc2
• 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: 13.5329 ± 0.0018 Å
• b: 13.8394 ± 0.0016 Å
• c: 11.9184 ± 0.0013 Å
• α: 90°
• β: 99.398 ± 0.011°
• γ: 90°
• Cell volume: 2202.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0837
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No