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Information card for entry 7226482
Preview
| Coordinates | 7226482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H5 N O2 |
|---|---|
| Calculated formula | C7 H5 N O2 |
| SMILES | o1c2c([nH]c1=O)cccc2 |
| Title of publication | An efficient one-pot synthesis of N,N′-disubstituted ureas and carbamates from N-acylbenzotriazoles |
| Authors of publication | Singh, Anoop S.; Kumar, Dhananjay; Mishra, Nidhi; Tiwari, Vinod K. |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 87 |
| Pages of publication | 84512 |
| a | 4.4436 ± 0.0014 Å |
| b | 6.641 ± 0.002 Å |
| c | 20.957 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 618.4 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186217 (current) | 2016-09-06 | cif/ Adding structures of 7226481, 7226482 via cif-deposit CGI script. |
7226482.cif |
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Users of the data should acknowledge the original authors of the
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