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Information card for entry 7127576
Preview
| Coordinates | 7127576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 N3 O3 |
|---|---|
| Calculated formula | C15 H13 N3 O3 |
| SMILES | O=C(N1c2c(NC1=O)cccc2)NOCc1ccccc1 |
| Title of publication | Electrochemical access to benzimidazolone and quinazolinone derivatives <i>via in situ</i> generation of isocyanates. |
| Authors of publication | Saha, Debarshi; Taily, Irshad Maajid; Naik, Sumitra; Banerjee, Prabal |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 5 |
| Pages of publication | 631 - 634 |
| a | 5.0971 ± 0.0006 Å |
| b | 5.3649 ± 0.0007 Å |
| c | 12.3429 ± 0.0016 Å |
| α | 99.966 ± 0.005° |
| β | 96.111 ± 0.004° |
| γ | 90.897 ± 0.004° |
| Cell volume | 330.34 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1853 |
| Weighted residual factors for all reflections included in the refinement | 0.2058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261534 (current) | 2021-02-05 | cif/ Updating files of 7127575, 7127576 Original log message: Adding full bibliography for 7127575--7127576.cif. |
7127576.cif |
| 259851 | 2020-12-13 | cif/ Adding structures of 7127575, 7127576 via cif-deposit CGI script. |
7127576.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.