Information card for entry 1504519

Structure parameters

• Formula: C35 H46 B Cl N3 P
• Calculated formula: C35 H46 B Cl N3 P
• SMILES: [Cl-].[P](C1CCCCC1)(C1CCCCC1)(c1c(cccc1)C1=[NH+][C@H]([C@@H](N1)c1ccccc1)c1ccccc1)[BH3].N#CC
• Title of publication: Asymmetric hydrogenation of unsaturated ureas with the BIPI ligands.
• Authors of publication: Busacca, Carl A.; Lorenz, Jon C.; Grinberg, Nelu; Haddad, Nizar; Lee, Heewon; Li, Zhibin; Liang, Mary; Reeves, Diana; Saha, Anjan; Varsolona, Rich; Senanayake, Chris H.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 341 - 344
• a: 10.1636 ± 0.0002 Å
• b: 12.53 ± 0.0002 Å
• c: 26.5187 ± 0.0005 Å
• α: 90°
• β: 98.639 ± 0.001°
• γ: 90°
• Cell volume: 3338.84 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No