Information card for entry 4132547

Structure parameters

• Common name: Shaoxx-2-214
• Formula: C34 H30 Br N2 O P
• Calculated formula: C34 H30 Br N2 O P
• SMILES: Brc1ccc([C@H](NP(=O)(c2ccccc2)c2ccccc2)[C@H](/N=C(c2ccccc2)/c2ccccc2)C)cc1
• Title of publication: Enantioselective Synthesis of anti-1,2-Diamines by Cu-Catalyzed Reductive Couplings of Azadienes with Aldimines and Ketimines.
• Authors of publication: Shao, Xinxin; Li, Kangnan; Malcolmson, Steven J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 23
• Pages of publication: 7083 - 7087
• a: 14.4874 ± 0.0002 Å
• b: 19.8805 ± 0.0003 Å
• c: 20.6103 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5936.11 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No