Information card for entry 4026436

Structure parameters

• Formula: C28 H22 N2 O3
• Calculated formula: C28 H22 N2 O3
• SMILES: O(O)C[C@@]1(N=C2N(c3c(Oc4c2cccc4)cccc3)[C@@H]1c1ccccc1)c1ccccc1.O(O)C[C@]1(N=C2N(c3c(Oc4c2cccc4)cccc3)[C@H]1c1ccccc1)c1ccccc1
• Title of publication: An Aza Cyclopropylcarbinyl-Homoallyl Radical Rearrangement-Radical Cyclization Cascade. Synthesis of Dibenzoimidazoazepine and Oxazepine Derivatives
• Authors of publication: Alexander F. Khlebnikov; Mikhail S. Novikov; Petr P. Petrovskii; Helen Stoeckli-Evans
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5384 - 5391
• a: 9.0578 ± 0.0007 Å
• b: 10.9639 ± 0.0011 Å
• c: 12.37 ± 0.001 Å
• α: 100.617 ± 0.008°
• β: 92.289 ± 0.006°
• γ: 113.747 ± 0.006°
• Cell volume: 1096.26 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No