Information card for entry 2004891

Structure parameters

• Chemical name: 4-hydroxyantipyrine
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: c1(ccccc1)N1C(=O)C(=C(C)N1C)O
• Title of publication: 4-Hydroxyantipyrine
• Authors of publication: Panneerselvam, K.; Jayanthi, N.; Rudiño-Piñera, E.; Soriano-García, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1257 - 1258
• a: 12.461 ± 0.006 Å
• b: 6.454 ± 0.004 Å
• c: 13.621 ± 0.005 Å
• α: 90°
• β: 107.57 ± 0.01°
• γ: 90°
• Cell volume: 1044.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.1177
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No