Information card for entry 2014318

Structure parameters

• Chemical name: 4-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)phenyl acetate
• Formula: C16 H15 N O4
• Calculated formula: C16 H15 N O4
• SMILES: O=C1N(C(=O)[C@H]2CC=CC[C@@H]12)c1ccc(OC(=O)C)cc1
• Title of publication: Two isomeric butadiene‒<i>N</i>-(acetoxyphenyl)maleimide Diels‒Alder adducts: supramolecular structure directed by C—H···<i>X</i> (<i>X</i> = O and π) hydrogen bonds and perpendicular dipole carbonyl‒carbonyl interactions
• Authors of publication: Jose G. Trujillo-Ferrara; Rosa Luisa Santillán-Baca; Norberto Farfán-García; Itzia I. Padilla-Martínez; Efrén V. García-Báez
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o125 - o128
• a: 16.163 ± 0.001 Å
• b: 6.578 ± 0.001 Å
• c: 13.583 ± 0.001 Å
• α: 90°
• β: 93.73 ± 0.02°
• γ: 90°
• Cell volume: 1441.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No