Information card for entry 2014317

Structure parameters

• Chemical name: 2-(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)c1c(OC(=O)C)cccc1
• 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: 9.6673 ± 0.0007 Å
• b: 9.6787 ± 0.0007 Å
• c: 15.588 ± 0.0018 Å
• α: 90°
• β: 107.131 ± 0.002°
• γ: 90°
• Cell volume: 1393.8 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No