Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019052
Preview
| Coordinates | 2019052.cif |
|---|---|
| Structure factors | 2019052.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 4-[2-(2-fluorobenzoyl)hydrazino]-3-nitrobenzoate |
|---|---|
| Formula | C15 H12 F N3 O5 |
| Calculated formula | C15 H12 F N3 O5 |
| SMILES | C(=O)(OC)c1cc(c(cc1)NNC(=O)c1c(F)cccc1)N(=O)=O |
| Title of publication | Four related esters: two 4-(aroylhydrazinyl)-3-nitrobenzoates and two 3-aryl-1,2,4-benzotriazine-6-carboxylates |
| Authors of publication | Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 754 - 760 |
| a | 4.5445 ± 0.0006 Å |
| b | 16.5768 ± 0.0008 Å |
| c | 19.812 ± 0.002 Å |
| α | 90° |
| β | 92.107 ± 0.009° |
| γ | 90° |
| Cell volume | 1491.5 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019052.cif 2019052.hkl |
| 180859 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019052.cif 2019052.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019052.cif 2019052.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019052.cif 2019052.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019052.cif 2019052.hkl |
| 87501 | 2013-08-27 | cif/ Adding structures of 2019051, 2019052, 2019053, 2019054 via cif-deposit CGI script. |
2019052.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.