Information card for entry 2243720

Structure parameters

• Chemical name: Ethyl (4<i>R</i>,4a<i>S</i>)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylate
• Formula: C20 H19 N O5
• Calculated formula: C20 H19 N O5
• SMILES: c12c(cc(C)o2)[C@H]([C@@H]2C(=O)N(C[C@@H]2C1=O)c1ccccc1)C(=O)OCC.c12c(cc(C)o2)[C@@H]([C@H]2C(=O)N(C[C@H]2C1=O)c1ccccc1)C(=O)OCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethyl (4<i>R</i>,4a<i>S</i>)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylate
• Authors of publication: Zaytsev, Vladimir P.; Chervyakova, Lala V.; Sorokina, Elena A.; Vasilyev, Kirill A.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 86 - 90
• a: 8.81 ± 0.0018 Å
• b: 9.9182 ± 0.0016 Å
• c: 11.165 ± 0.002 Å
• α: 81.205 ± 0.007°
• β: 70.657 ± 0.006°
• γ: 72.642 ± 0.004°
• Cell volume: 877 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes