Information card for entry 7060161

Structure parameters

• Formula: C25 H20 N2 O2
• Calculated formula: C25 H20 N2 O2
• SMILES: N12[C@]3(CC(=O)N([C@H]3c3c(C2)cccc3)Cc2ccccc2)c2ccccc2C1=O.N12[C@@]3(CC(=O)N([C@@H]3c3c(C2)cccc3)Cc2ccccc2)c2ccccc2C1=O
• 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: 10.115 ± 0.006 Å
• b: 22.716 ± 0.008 Å
• c: 8.414 ± 0.006 Å
• α: 90°
• β: 102.49 ± 0.05°
• γ: 90°
• Cell volume: 1887.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0903
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No