Information card for entry 2019839

Structure parameters

• Common name: 4-(4-Methylphenyl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Chemical name: <i>rac</i>-3-Hydroxy-2-(<i>p</i>-tolyl)-2,3,3a,4,7,7a-hexahydro-1<i>H</i>-4,7-methanoisoindol-1-one
• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: O[C@H]1N(c2ccc(C)cc2)C(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C=C1.O[C@@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1
• Title of publication: Crystal structure ofrac-3-hydroxy-2-(p-tolyl)-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-1-one
• Authors of publication: Aslantaş, Mehmet; Çelik, Cumali; Çelik, Ömer; Karayel, Arzu
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o143
• a: 6.5067 ± 0.0002 Å
• b: 9.7385 ± 0.0002 Å
• c: 21.078 ± 0.0005 Å
• α: 90°
• β: 97.154 ± 0.001°
• γ: 90°
• Cell volume: 1325.22 ± 0.06 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0816
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes