Information card for entry 4114083

Structure parameters

• Formula: C15 H30 B O3 P
• Calculated formula: C15 H25.5 B O3 P
• SMILES: [P@@]1(O[C@H]2[C@H](C(C)C)CC[C@H](C2)C)([C@H](C(=O)O)CCC1)[BH3].[P@]1(O[C@H]2[C@H](C(C)C)CC[C@H](C2)C)([C@@H](C(=O)O)CCC1)[BH3]
• Title of publication: Synthesis of Both Enantiomers of a P-Chirogenic 1,2-Bisphospholanoethane Ligand via Convergent Routes and Application to Rhodium-Catalyzed Asymmetric Hydrogenation of CI-1008 (Pregabalin)
• Authors of publication: Garrett Hoge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10219 - 10227
• a: 14.36 ± 0.05 Å
• b: 6.58 ± 0.05 Å
• c: 20.31 ± 0.05 Å
• α: 90°
• β: 104.3 ± 0.2°
• γ: 90°
• Cell volume: 1860 ± 16 ų
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No