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Information card for entry 2019054
Preview
| Coordinates | 2019054.cif |
|---|---|
| Structure factors | 2019054.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 3-(4-methylphenyl)-1,2,4-benzotriazine- 6-carboxylate |
|---|---|
| Formula | C16 H13 N3 O2 |
| Calculated formula | C16 H13 N3 O2 |
| SMILES | COC(=O)c1ccc2c(c1)nc(nn2)c1ccc(cc1)C |
| 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 | 7.2326 ± 0.0004 Å |
| b | 12.3516 ± 0.0013 Å |
| c | 29.695 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2652.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1144 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
2019054.cif 2019054.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. |
2019054.cif 2019054.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. |
2019054.cif 2019054.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. |
2019054.cif 2019054.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019054.cif 2019054.hkl |
| 87501 | 2013-08-27 | cif/ Adding structures of 2019051, 2019052, 2019053, 2019054 via cif-deposit CGI script. |
2019054.cif |
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Users of the data should acknowledge the original authors of the
structural data.