Information card for entry 4029325

Structure parameters

• Chemical name: (6aRS,12aRS)-6a,12a-Bis(4-methoxyphenyl)-2,8-diphenyl-6,6a,12,12a-tetrahydrobis- [1,3]oxazino[3,2-a:3',2'-d]pyrazine-4,10-dione
• Formula: C36 H30 N2 O6
• Calculated formula: C36 H30 N2 O6
• SMILES: O1C(=CC(=O)N2C[C@@]3(OC(=CC(=O)N3C[C@]12c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)c1ccccc1.O1C(=CC(=O)N2C[C@]3(OC(=CC(=O)N3C[C@@]12c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)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: 12.1236 ± 0.0005 Å
• b: 18.2526 ± 0.0007 Å
• c: 13.4793 ± 0.0005 Å
• α: 90°
• β: 103.738 ± 0.004°
• γ: 90°
• Cell volume: 2897.5 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0981
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• 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