Information card for entry 7060162

Structure parameters

• Formula: C28 H26 N2 O4
• Calculated formula: C28 H26 N2 O4
• SMILES: COc1c(cc2c(c1)[C@H]1[C@]3(c4c(C(=O)N3CC2)cccc4)CC(=O)N1Cc1ccccc1)OC.COc1c(cc2c(c1)[C@@H]1[C@@]3(c4c(C(=O)N3CC2)cccc4)CC(=O)N1Cc1ccccc1)OC
• Title of publication: Aza-heterocyclic frameworks through intramolecular π-system trapping of spiro-N-acyliminiums generated from isoindolinone
• Authors of publication: Chortani, Sarra; Othman, Mohamed; Lawson, Ata Martin; Romdhane, Anis; Ben Jannet, Hichem; Knorr, Michael; Brieger, Lukas; Strohmann, Carsten; Daïch, Adam
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2393 - 2403
• a: 8.4505 ± 0.0017 Å
• b: 19.92 ± 0.004 Å
• c: 13.65 ± 0.003 Å
• α: 90°
• β: 94.14 ± 0.03°
• γ: 90°
• Cell volume: 2291.8 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No