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Information card for entry 7127575
Preview
| Coordinates | 7127575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 N3 O3 |
|---|---|
| Calculated formula | C16 H15 N3 O3 |
| SMILES | O=C1N(C(=O)NOCc2ccccc2)Cc2c(N1)cccc2 |
| 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 | 10.3 ± 0.0014 Å |
| b | 13.359 ± 0.0018 Å |
| c | 10.7467 ± 0.0014 Å |
| α | 90° |
| β | 103.88 ± 0.005° |
| γ | 90° |
| Cell volume | 1435.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1051 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7127575.cif |
| 261534 | 2021-02-05 | cif/ Updating files of 7127575, 7127576 Original log message: Adding full bibliography for 7127575--7127576.cif. |
7127575.cif |
| 259851 | 2020-12-13 | cif/ Adding structures of 7127575, 7127576 via cif-deposit CGI script. |
7127575.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.