Information card for entry 2242625

Structure parameters

• Chemical name: (3a<i>SR</i>,4<i>RS</i>,4a<i>RS</i>,7a<i>SR</i>)-5-Oxothieno[2,3-<i>f</i>]isoindole-4-carboxylic acid
• Formula: C24 H21 N O3 S
• Calculated formula: C24 H21 N O3 S
• SMILES: S1C(=C[C@H]2[C@@]([C@@H]3C(=O)N(C[C@H]3C=C12)c1ccccc1)(C(=O)O)c1ccccc1)C.S1C(=C[C@@H]2[C@]([C@H]3C(=O)N(C[C@@H]3C=C12)c1ccccc1)(C(=O)O)c1ccccc1)C
• Title of publication: IMDAV reaction between phenylmaleic anhydride and thienyl(furyl)allylamines: synthesis and molecular structure of (3a<i>SR</i>,4<i>RS</i>,4a<i>RS</i>,7a<i>SR</i>)-5-oxothieno- and (3a<i>SR</i>,4<i>SR</i>,4a<i>RS</i>,7a<i>SR</i>)-5-oxofuro[2,3-<i>f</i>]isoindole-4-carboxylic acids
• Authors of publication: Toze, Flavien A. A.; Nadirova, Maryana A.; Mertsalov, Dmitriy F.; Sokolova, Julya S.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1400 - 1404
• a: 14.572 ± 0.003 Å
• b: 8.7989 ± 0.0018 Å
• c: 16.982 ± 0.003 Å
• α: 90°
• β: 111.92 ± 0.03°
• γ: 90°
• Cell volume: 2020 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.9626 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes