Information card for entry 4123351

Structure parameters

• Formula: C20 H19 N O3
• Calculated formula: C20 H19 N O3
• SMILES: N#C[C@](C(=O)[C@](C)(c1ccccc1)C(=O)OC)(c1ccccc1)C.N#C[C@@](C(=O)[C@@](C)(c1ccccc1)C(=O)OC)(c1ccccc1)C
• Title of publication: Large-scale green chemical synthesis of adjacent quaternary chiral centers by continuous flow photodecarbonylation of aqueous suspensions of nanocrystalline ketones.
• Authors of publication: Hernández-Linares, María Guadalupe; Guerrero-Luna, Gabriel; Pérez-Estrada, Salvador; Ellison, Martha; Ortin, Maria-Mar; Garcia-Garibay, Miguel A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 4
• Pages of publication: 1679 - 1684
• a: 13.71 ± 0.006 Å
• b: 8.846 ± 0.004 Å
• c: 27.091 ± 0.011 Å
• α: 90°
• β: 96.175 ± 0.008°
• γ: 90°
• Cell volume: 3266 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No