Information card for entry 4026431

Structure parameters

• Formula: C29 H26 N2 O2
• Calculated formula: C29 H26 N2 O2
• SMILES: O1c2c(N3[C@H](N4[C@]([C@H]3c3ccccc3)(C4)c3ccccc3)c3c1cccc3)cccc2.OC.O1c2c(N3[C@@H](N4[C@@]([C@@H]3c3ccccc3)(C4)c3ccccc3)c3c1cccc3)cccc2.OC
• 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: 12.4719 ± 0.0007 Å
• b: 11.9181 ± 0.0009 Å
• c: 15.2769 ± 0.001 Å
• α: 90°
• β: 94.271 ± 0.007°
• γ: 90°
• Cell volume: 2264.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No