Information card for entry 7223499

Structure parameters

• Formula: C22 H16 N2 O6
• Calculated formula: C22 H16 N2 O6
• SMILES: [C@]12([C@@]([C@H](c3c(c4c(cccc4)oc3=O)O2)c2ccc(cc2)OC)(C#N)N1)OC(=O)C.[C@@]12([C@]([C@@H](c3c(c4c(cccc4)oc3=O)O2)c2ccc(cc2)OC)(C#N)N1)OC(=O)C
• Title of publication: Facile synthesis of functionalized 6-cyano-2-oxa-7-azabicyclo[4.1.0]hept-3-en-1-yl acetates : a catalyst free approach to access the pyran fused 2-acetoxy-NH-aziridines
• Authors of publication: Das, Asish R.; Mukherjee, Prasun
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.0263 ± 0.0011 Å
• b: 12.8267 ± 0.0012 Å
• c: 15.6641 ± 0.0014 Å
• α: 70.463 ± 0.004°
• β: 69.253 ± 0.004°
• γ: 62.293 ± 0.003°
• Cell volume: 1958 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No