Information card for entry 7060697

Structure parameters

• Formula: C20 H24 N3 O5 P
• Calculated formula: C20 H24 N3 O5 P
• SMILES: c1(ccccc1)c1nnc(NC(c2ccccc2OC)P(=O)(OCC)OCC)o1
• Title of publication: 1,3,4-Oxadiazole-functionalized α-amino-phosphonates as ligands for the ruthenium-catalyzed reduction of ketones
• Authors of publication: Hkiri, Shaima; Gourlaouen, Christophe; Touil, Soufiane; Samarat, Ali; Sémeril, David
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 11327 - 11335
• a: 8.8977 ± 0.0011 Å
• b: 12.5369 ± 0.0014 Å
• c: 19.514 ± 0.002 Å
• α: 90.816 ± 0.004°
• β: 94.235 ± 0.004°
• γ: 103.384 ± 0.004°
• Cell volume: 2110.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2225
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No