Information card for entry 2238645

Structure parameters

• Chemical name: 3-(4-Hydroxyphenyl)-1,5-bis(pyridin-2-yl)pentane-1,5-dione
• Formula: C21 H18 N2 O3
• Calculated formula: C21 H18 N2 O3
• SMILES: Oc1ccc(cc1)C(CC(=O)c1ccccn1)CC(=O)c1ccccn1
• Title of publication: 3-(4-Hydroxyphenyl)-1,5-bis(pyridin-2-yl)pentane-1,5-dione
• Authors of publication: Pan, Lixia; Shi, Huaduan; Ma, Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1580
• a: 8.4392 ± 0.0006 Å
• b: 10.6683 ± 0.0007 Å
• c: 11.0755 ± 0.0008 Å
• α: 100.623 ± 0.006°
• β: 103.867 ± 0.006°
• γ: 110.55 ± 0.006°
• Cell volume: 866.05 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No