Information card for entry 4029324

Structure parameters

• Chemical name: 4,6,7-Triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one
• Formula: C23 H17 N O2
• Calculated formula: C23 H17 N O2
• SMILES: O1C(=CC(=O)N2[C@]1([C@H]2c1ccccc1)c1ccccc1)c1ccccc1.O1C(=CC(=O)N2[C@@]1([C@@H]2c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Domino reactions of 2H-azirines with acylketenes from furan-2,3-diones: Competition between the formation of ortho-fused and bridged heterocyclic systems.
• Authors of publication: Khlebnikov, Alexander F.; Novikov, Mikhail S.; Pakalnis, Viktoriia V.; Iakovenko, Roman O.; Yufit, Dmitry S.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 784 - 793
• a: 34.473 ± 0.004 Å
• b: 5.5047 ± 0.0004 Å
• c: 17.7523 ± 0.0017 Å
• α: 90°
• β: 101.619 ± 0.01°
• γ: 90°
• Cell volume: 3299.7 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.189
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No