Information card for entry 2205856

Structure parameters

• Chemical name: 1-Allyl-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• Formula: C13 H15 N O4
• Calculated formula: C13 H15 N O4
• SMILES: n1(c(=O)c(c(O)c2CCCCc12)C(=O)O)CC=C
• Title of publication: 1-Allyl-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• Authors of publication: Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Kolesnik, Elena V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1833 - o1835
• a: 16.823 ± 0.004 Å
• b: 7.179 ± 0.002 Å
• c: 19.847 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2397 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes