Information card for entry 4028215

Structure parameters

• Formula: C50 H50 N4 O15 P2
• Calculated formula: C46 H36 N4 O12 P2
• SMILES: P1([C@@H](N2N(C(=O)CCC2=O)[C@H]1c1ccccc1C(=O)O)c1c(C(=O)O)cccc1)c1ccccc1P1[C@@H](N2N(C(=O)CCC2=O)[C@H]1c1ccccc1C(=O)O)c1c(C(=O)O)cccc1.P1([C@H](N2N(C(=O)CCC2=O)[C@@H]1c1ccccc1C(=O)O)c1c(C(=O)O)cccc1)c1ccccc1P1[C@H](N2N(C(=O)CCC2=O)[C@@H]1c1ccccc1C(=O)O)c1c(C(=O)O)cccc1
• Title of publication: Libraries of Bisdiazaphospholanes and Optimization of Rhodium-Catalyzed Enantioselective Hydroformylation
• Authors of publication: Tyler T. Adint; Gene W. Wong; Clark R. Landis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4231 - 4238
• a: 21.5297 ± 0.0004 Å
• b: 12.2669 ± 0.0003 Å
• c: 18.5384 ± 0.0004 Å
• α: 90°
• β: 95.2 ± 0.001°
• γ: 90°
• Cell volume: 4875.89 ± 0.18 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No