Information card for entry 4034713

Structure parameters

• Formula: C25 H23 N5 O3
• Calculated formula: C25 H23 N5 O3
• SMILES: O=C(c1n(C(C)C)ccn1)C[C@H](c1ccc(N(=O)=O)cc1)C(C#N)(C#N)Cc1ccccc1
• Title of publication: Chiral-at-Metal Rh(III) Complex Catalyzed Cascade Reduction-Michael Addition Reaction.
• Authors of publication: Wan, Qian; Li, Shiwu; Kang, Qiang; Yuan, Yaofeng; Du, Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 6.0307 ± 0.0001 Å
• b: 16.4179 ± 0.0004 Å
• c: 22.933 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.63 ± 0.08 ų
• Cell temperature: 99.9 ± 0.8 K
• Ambient diffraction temperature: 99.9 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No