Information card for entry 7223498

Structure parameters

• Formula: C18 H15 N3 O6
• Calculated formula: C18 H15 N3 O6
• SMILES: O([C@]12N[C@@]2([C@H](c2ccc(N(=O)=O)cc2)C2=C(O1)CCCC2=O)C#N)C(=O)C.O([C@@]12N[C@]2([C@@H](c2ccc(N(=O)=O)cc2)C2=C(O1)CCCC2=O)C#N)C(=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: 11.5192 ± 0.0008 Å
• b: 14.4309 ± 0.001 Å
• c: 10.9492 ± 0.0008 Å
• α: 90°
• β: 101.064 ± 0.002°
• γ: 90°
• Cell volume: 1786.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0557
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No