Information card for entry 7223500

Structure parameters

• Formula: C18 H16 N2 O5
• Calculated formula: C18 H16 N2 O5
• SMILES: O=C(O[C@]12Oc3c4ccccc4oc(=O)c3[C@@H](C(C)C)[C@]1(N2)C#N)C.O=C(O[C@@]12Oc3c4ccccc4oc(=O)c3[C@H](C(C)C)[C@@]1(N2)C#N)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: 8.1462 ± 0.0019 Å
• b: 9.013 ± 0.002 Å
• c: 12.122 ± 0.003 Å
• α: 76.794 ± 0.01°
• β: 72.91 ± 0.009°
• γ: 79.128 ± 0.009°
• Cell volume: 821.1 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.677
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No