Information card for entry 4037605

Structure parameters

• Formula: C11 H11 N O6
• Calculated formula: C11 H11 N O6
• SMILES: O=C1OC(c2nc(OC)c(OC)cc12)C(=O)OC
• Title of publication: Concomitant nitrene and carbene insertion accompanying ring expansion: spectroscopic, X-ray, and computational studies.
• Authors of publication: Kaur, Divneet; Luk, Hoi L.; Coldren, William; Srinivas, Pavan M.; Sridhar, Lakshetti; Prabhakar, Sripadi; Raghunathan, Partha; Guru Row, T. N.; Hadad, Christopher M.; Platz, Matthew S.; Eswaran, Sambasivan V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1199 - 1205
• a: 4.3177 ± 0.0002 Å
• b: 16.1033 ± 0.0009 Å
• c: 15.9891 ± 0.001 Å
• α: 90°
• β: 94.126 ± 0.005°
• γ: 90°
• Cell volume: 1108.83 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No