Information card for entry 4026435

Structure parameters

• Formula: C29.9 H26.1 N2 O1.15
• Calculated formula: C29.9 H25.6 N2 O0.9
• SMILES: N12c3c(cccc3)Cc3c(C1=N[C@@]1([C@H]2c2c(C1)cccc2)c1ccccc1)cccc3.OC.N12c3c(cccc3)Cc3c(C1=N[C@]1([C@@H]2c2c(C1)cccc2)c1ccccc1)cccc3.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: 9.0496 ± 0.0009 Å
• b: 10.2588 ± 0.0011 Å
• c: 13.4558 ± 0.0014 Å
• α: 91.748 ± 0.008°
• β: 97.676 ± 0.008°
• γ: 107.654 ± 0.008°
• Cell volume: 1176.4 ± 0.2 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: 0.1565
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No