Information card for entry 2213434

Structure parameters

• Chemical name: trans-rac-2-Hexyl-1-oxo-3-(2-pyridyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• Formula: C21 H24 N2 O3
• Calculated formula: C21 H24 N2 O3
• SMILES: OC(=O)[C@H]1c2c(C(=O)N([C@@H]1c1ncccc1)CCCCCC)cccc2.OC(=O)[C@@H]1c2c(C(=O)N([C@H]1c1ncccc1)CCCCCC)cccc2
• Title of publication: <i>trans</i>-<i>rac</i>-2-Hexyl-1-oxo-3-(2-pyridyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• Authors of publication: Kandinska, Meglena I.; Todorov, Iliya S.; Boris Shivachev; Bogdanov, Milen G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2544 - o2546
• a: 9.8917 ± 0.0004 Å
• b: 12.9205 ± 0.0009 Å
• c: 15.5882 ± 0.0009 Å
• α: 90°
• β: 103.216 ± 0.006°
• γ: 90°
• Cell volume: 1939.5 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2519
• Weighted residual factors for all reflections included in the refinement: 0.2918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes