Information card for entry 1502928

Structure parameters

• Chemical name: Ethyl 3-{[bis(dimethylamino)phosphoryl]oxy}-2-phenylquinoline-4-carboxylate
• Formula: C22 H26 N3 O4 P
• Calculated formula: C22 H26 N3 O4 P
• SMILES: P(=O)(Oc1c(nc2c(c1C(=O)OCC)cccc2)c1ccccc1)(N(C)C)N(C)C
• Title of publication: Phosphorodiamidate-directed metalation of N-heterocycles using Mg- and Zn-TMP bases.
• Authors of publication: Rohbogner, Christoph J.; Wirth, Stefan; Knochel, Paul
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 1984 - 1987
• a: 13.619 ± 0.003 Å
• b: 11.209 ± 0.002 Å
• c: 14.083 ± 0.003 Å
• α: 90°
• β: 94.89 ± 0.03°
• γ: 90°
• Cell volume: 2142 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No