Information card for entry 4127595

Structure parameters

• Formula: C20 H22 N2 O3
• Calculated formula: C20 H22 N2 O3
• SMILES: O=C1N([C@@](O)(C(=O)N([C@@H]1Cc1ccccc1)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: 22.2486 ± 0.001 Å
• b: 7.9023 ± 0.0004 Å
• c: 12.0937 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2126.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No