Information card for entry 2243383

Structure parameters

• Chemical name: 2-(2,3-Dihydro-1<i>H</i>-perimidin-2-yl)phenol
• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: C1(Nc2c3c(N1)cccc3ccc2)c1c(O)cccc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of 2-(2,3-dihydro-1<i>H</i>-perimidin-2-yl)phenol
• Authors of publication: Daouda, Ballo; Tuo, Nanou Tiéba; Kangah, Niameke Jean-Baptiste; Hökelek, Tuncer; Kodjo, Charles Guillaume; Retailleau, Pascal; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 798 - 802
• a: 9.071 ± 0.0004 Å
• b: 12.0526 ± 0.0007 Å
• c: 24.612 ± 0.0011 Å
• α: 90°
• β: 95.999 ± 0.004°
• γ: 90°
• Cell volume: 2676.1 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes