Information card for entry 2242244

Structure parameters

• Chemical name: (3<i>S</i>*,4<i>R</i>*)-4-Fluoro-3-(4-methoxyphenyl)-1-oxo-2-phenyl-1,2,3,4-\ tetrahydroisoquinoline-4-carboxylic acid
• Formula: C23 H18 F N O4
• Calculated formula: C23 H18 F N O4
• SMILES: N1(C(=O)c2ccccc2[C@]([C@@H]1c1ccc(cc1)OC)(F)C(=O)O)c1ccccc1.N1(C(=O)c2ccccc2[C@@]([C@H]1c1ccc(cc1)OC)(F)C(=O)O)c1ccccc1
• Title of publication: Crystal structure of (3<i>S</i>*,4<i>R</i>*)-4-fluoro-3-(4-methoxyphenyl)-1-oxo-2-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• Authors of publication: Lehmann, Anna; Lechner, Lisa; Radacki, Krzysztof; Braunschweig, Holger; Holzgrabe, Ulrike
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 867 - 870
• a: 8.4849 ± 0.0011 Å
• b: 15.407 ± 0.003 Å
• c: 14.157 ± 0.002 Å
• α: 90°
• β: 102.598 ± 0.016°
• γ: 90°
• Cell volume: 1806.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes