Information card for entry 1555101

Structure parameters

• Chemical name: BM6
• Formula: C25 H22 F N O5
• Calculated formula: C25 H22 F N O5
• SMILES: O1c2c(cccc2)[C@@H]([C@H](CC(=O)OC)c2ccccc2)[C@H](N(=O)=O)[C@@H]1c1ccc(F)cc1
• Title of publication: Synthesis of chromans and kinetic resolution of 2-aryl-3-nitro-2H-chromenes via the NHC-bound azolium homoenolate pathway
• Authors of publication: Bhattacharya, Aditya; mani Shukla, Pushpendra; Kumar Kaushik, Lalit; Maji, Biswajit
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3523
• a: 8.9187 ± 0.0005 Å
• b: 14.6101 ± 0.0009 Å
• c: 16.5218 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2152.8 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No