Information card for entry 4026434

Structure parameters

• Formula: C28.5 H22 N2 O0.5
• Calculated formula: C28 H20 N2 O
• SMILES: O1c2c(N3C(=N[C@@]4([C@H]3c3c(C4)cccc3)c3ccccc3)c3c1cccc3)cccc2.O1c2c(N3C(=N[C@]4([C@@H]3c3c(C4)cccc3)c3ccccc3)c3c1cccc3)cccc2
• 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: 8.7677 ± 0.0006 Å
• b: 9.8535 ± 0.0008 Å
• c: 13.3542 ± 0.0011 Å
• α: 94.163 ± 0.007°
• β: 100.662 ± 0.006°
• γ: 103.469 ± 0.006°
• Cell volume: 1094.49 ± 0.15 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: 0.0845
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No