Information card for entry 1503780

Structure parameters

• Formula: C26 H23 N O5
• Calculated formula: C26 H23 N O5
• SMILES: N12c3c(Oc4c([C@@H]1[C@H]([C@H]([C@@H]2c1ccccc1)C(=O)OC)C(=O)OC)cccc4)cccc3.N12c3c(Oc4c([C@H]1[C@@H]([C@@H]([C@H]2c1ccccc1)C(=O)OC)C(=O)OC)cccc4)cccc3
• Title of publication: Dibenzoxazepinium ylides: facile access and 1,3-dipolar cycloaddition reactions.
• Authors of publication: Khlebnikov, Alexander F.; Novikov, Mikhail S.; Petrovskii, Petr P.; Magull, Joerg; Ringe, Arne
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 979 - 982
• a: 10.3315 ± 0.0005 Å
• b: 15.7434 ± 0.0007 Å
• c: 13.1736 ± 0.0007 Å
• α: 90°
• β: 96.878 ± 0.004°
• γ: 90°
• Cell volume: 2127.3 ± 0.18 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No