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Information card for entry 4037605
Preview
| Coordinates | 4037605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037605.cif |
| 243444 | 2019-11-26 | cif/ Adding structures of 4037605 via cif-deposit CGI script. |
4037605.cif |
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Users of the data should acknowledge the original authors of the
structural data.