Information card for entry 2202054

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-5-(4-methylpent-3-enyl)-2,3,3a,4,7,7a-hexahydro- 1H-isoindole-1,3-dione
• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: COc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)CC=C(C2)CCC=C(C)C.COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)CC=C(C2)CCC=C(C)C
• Title of publication: 2-(4-Methoxyphenyl)-5-(4-methylpent-3-enyl)-2,3,3a,4,7,7a-hexahydro-1<i>H</i>-isoindole-1,3-dione
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o198 - o199
• a: 17.001 ± 0.002 Å
• b: 6.5492 ± 0.001 Å
• c: 17.145 ± 0.003 Å
• α: 90°
• β: 110.584 ± 0.005°
• γ: 90°
• Cell volume: 1787.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1819
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No