Information card for entry 1546842

Structure parameters

• Formula: C24 H20 N2 O6
• Calculated formula: C24 H20 N2 O6
• SMILES: O=C(OC)C1(C[C@@H](N2[C@H]1C=Cc1ccccc21)N1C(=O)c2ccccc2C1=O)C(=O)OC.O=C(OC)C1(C[C@H](N2[C@@H]1C=Cc1ccccc21)N1C(=O)c2ccccc2C1=O)C(=O)OC
• Title of publication: Dearomatization of electron poor six-membered N-heterocycles through [3 + 2] annulation with aminocyclopropanes
• Authors of publication: Preindl, Johannes; Chakrabarty, Shyamal; Waser, Jérôme
• Journal of publication: Chemical Science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 7112 - 7118
• a: 28.9068 ± 0.0004 Å
• b: 7.9025 ± 0.0001 Å
• c: 8.9889 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2053.39 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No