Information card for entry 2243338

Structure parameters

• Chemical name: 2-(2,3-Dihydro-1<i>H</i>-perimidin-2-yl)-6-methoxyphenol
• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: Oc1c(C2Nc3c4c(N2)cccc4ccc3)cccc1OC
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 2-(2,3-dihydro-1<i>H</i>-perimidin-2-yl)-6-methoxyphenol
• Authors of publication: Daouda, Ballo; Tuo, Nanou Tiéba; Hökelek, Tuncer; Niameke Jean-Baptiste, Kangah; Charles Guillaume, Kodjo; Claude, Kablan Ahmont Landry; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 605 - 610
• a: 12.7245 ± 0.0007 Å
• b: 9.5887 ± 0.0006 Å
• c: 23.7276 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2895 ± 0.3 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: 0.0631
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes