Information card for entry 4127593

Structure parameters

• Formula: C20 H20 N2 O2
• Calculated formula: C20 H20 N2 O2
• SMILES: O=C1N(C(C(=O)N(/C1=C/c1ccccc1)C)Cc1ccccc1)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: 15.231 ± 0.0007 Å
• b: 14.0585 ± 0.0006 Å
• c: 7.9797 ± 0.0004 Å
• α: 90°
• β: 100.429 ± 0.002°
• γ: 90°
• Cell volume: 1680.43 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No