Information card for entry 1503779

Structure parameters

• Formula: C20 H15 N O
• Calculated formula: C20 H15 N O
• SMILES: O1c2c(N3[C@@H]([C@H]3c3ccccc3)c3c1cccc3)cccc2.O1c2c(N3[C@H]([C@@H]3c3ccccc3)c3c1cccc3)cccc2
• 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: 20.217 ± 0.004 Å
• b: 8.3327 ± 0.0017 Å
• c: 20.468 ± 0.004 Å
• α: 90°
• β: 118.75 ± 0.03°
• γ: 90°
• Cell volume: 3023 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No