Information card for entry 1502926

Structure parameters

• Common name: Talnetant
• Chemical name: 3-Hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
• Formula: C25 H22 N2 O2
• Calculated formula: C25 H22 N2 O2
• SMILES: Oc1c(nc2c(c1C(=O)N[C@@H](CC)c1ccccc1)cccc2)c1ccccc1
• 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: 7.3472 ± 0.0003 Å
• b: 9.8722 ± 0.0004 Å
• c: 26.8795 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1949.65 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No