Information card for entry 4035354

Structure parameters

• Formula: C39 H29 N O2
• Calculated formula: C39 H29 N O2
• SMILES: N12C3([C@@H]([C@@H]4[C@H]1[C@](C1c5c(c6c1cccc6)cccc5)(CC2)OC4=O)c1ccccc1)c1c(c2c3cccc2)cccc1.N12C3([C@H]([C@H]4[C@@H]1[C@@](C1c5c(c6c1cccc6)cccc5)(CC2)OC4=O)c1ccccc1)c1c(c2c3cccc2)cccc1
• 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: 10.0697 ± 0.0008 Å
• b: 12.2401 ± 0.001 Å
• c: 13.1515 ± 0.0018 Å
• α: 109.522 ± 0.008°
• β: 104.406 ± 0.008°
• γ: 102.554 ± 0.006°
• Cell volume: 1397.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No