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Information card for entry 4518477
Preview
| Coordinates | 4518477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 Cl F2 N3 O4 |
|---|---|
| Calculated formula | C21 H16 Cl F2 N3 O4 |
| SMILES | COc1cc(c(c(c1)F)C(=O)Nc1ccccc1c1cc(c(c(C(=O)OC)n1)Cl)N)F |
| Title of publication | Design and Synthesis of "Chloropicolinate Amides and Urea Derivatives" as Novel Inhibitors for <i>Mycobacterium tuberculosis</i>. |
| Authors of publication | Konduri, Srihari; Bhargavi, Dodda; Prashanth, Jyothi; Krishna, Vagolu Siva; Sriram, Dharmarajan; Rao, Koya Prabhakara |
| Journal of publication | ACS omega |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1657 - 1667 |
| a | 6.03 ± 0.03 Å |
| b | 30.28 ± 0.16 Å |
| c | 11.18 ± 0.06 Å |
| α | 90° |
| β | 104.36 ± 0.05° |
| γ | 90° |
| Cell volume | 1978 ± 18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1609 |
| Residual factor for significantly intense reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.1969 |
| Weighted residual factors for all reflections included in the refinement | 0.2447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4518477.cif |
| 261420 | 2021-02-03 | cif/ Adding structures of 4518477 via cif-deposit CGI script. |
4518477.cif |
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Users of the data should acknowledge the original authors of the
structural data.