Information card for entry 4034772

Structure parameters

• Formula: C22 H24 N2 O2
• Calculated formula: C22 H24 N2 O2
• SMILES: O=C1N2[C@@H](c3ccccc3)[C@H](C[C@H]2CC(=O)N[C@H]1Cc1ccccc1)C
• Title of publication: Diastereodivergent Synthesis of Chiral Tetrahydropyrrolodiazepinediones via a One-Pot Intramolecular aza-Michael/Lactamization Sequence.
• Authors of publication: Chennamadhavuni, Spandan; Panek, James S.; Porco, Jr, John A; Brown, Lauren E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15449 - 15462
• a: 6.575 ± 0.0003 Å
• b: 9.8384 ± 0.0006 Å
• c: 28.6228 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1851.54 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No