Information card for entry 4033820

Structure parameters

• Formula: C2.42 H2.06 N0.12 O0.36
• Calculated formula: C2.42424 H2.06061 N0.121212 O0.363636
• SMILES: O=C(NC1=CC(=O)[C@](Cc2ccccc2)(C1=O)C)c1ccccc1
• Title of publication: Enantioselective Organocatalytic Desymmetrization of Cyclopentene-1,3-diones through Formal C(sp²)-H Amidation.
• Authors of publication: Liang, Hao; Zhou, Xiaotong; Zheng, Liyao; Wang, Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11306 - 11315
• a: 6.5477 ± 0.0001 Å
• b: 12.0793 ± 0.0001 Å
• c: 20.9684 ± 0.0003 Å
• α: 90°
• β: 91.419 ± 0.001°
• γ: 90°
• Cell volume: 1657.92 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No