Information card for entry 1504572

Structure parameters

• Formula: C19 H20 Br N O3
• Calculated formula: C19 H20 Br N O3
• SMILES: Brc1ccc(N2[C@@H](C[C@H](O)[C@@H]2C(=O)OCC)c2ccccc2)cc1.Brc1ccc(N2[C@H](C[C@@H](O)[C@H]2C(=O)OCC)c2ccccc2)cc1
• Title of publication: Ruthenium-catalyzed one-pot carbenoid N-H insertion reactions and diastereoselective synthesis of prolines.
• Authors of publication: Deng, Qing-Hai; Xu, Hai-Wei; Yuen, Angella Wing-Hoi; Xu, Zhen-Jiang; Che, Chi-Ming
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1529 - 1532
• a: 12.0515 ± 0.0013 Å
• b: 13.3613 ± 0.0015 Å
• c: 12.2294 ± 0.0013 Å
• α: 90°
• β: 109.742 ± 0.002°
• γ: 90°
• Cell volume: 1853.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No