Information card for entry 2218965

Structure parameters

• Chemical name: 5-Hydroxy-1-(3-hydroxy-2-naphthoyl)-3,5-dimethyl-2-pyrazoline
• Formula: C16 H16 N2 O3
• Calculated formula: C16 H16 N2 O3
• SMILES: N1(N=C(CC1(O)C)C)C(=O)c1c(O)cc2ccccc2c1
• Title of publication: 5-Hydroxy-1-(3-hydroxy-2-naphthoyl)-3,5-dimethyl-2-pyrazoline
• Authors of publication: Chen, Yuting; Li, Da-Cheng; Zhu, Yuehua; Wang, Da-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1629
• a: 12.368 ± 0.006 Å
• b: 7.428 ± 0.004 Å
• c: 17.041 ± 0.009 Å
• α: 90°
• β: 109.331 ± 0.007°
• γ: 90°
• Cell volume: 1477.3 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes