Information card for entry 4127594

Structure parameters

• Formula: C20 H18 N2 O2
• Calculated formula: C20 H18 N2 O2
• SMILES: O=C1N(/C(C(=O)N(/C1=C\c1ccccc1)C)=C\c1ccccc1)C
• Title of publication: Ir-Catalyzed Double Asymmetric Hydrogenation of 3,6-Dialkylidene-2,5-diketopiperazines for Enantioselective Synthesis of Cyclic Dipeptides.
• Authors of publication: Ge, Yao; Han, Zhaobin; Wang, Zheng; Ding, Kuiling
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8981 - 8988
• a: 11.9533 ± 0.0004 Å
• b: 11.9161 ± 0.0004 Å
• c: 12.8876 ± 0.0004 Å
• α: 90°
• β: 117.574 ± 0.001°
• γ: 90°
• Cell volume: 1627.16 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No