Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229735
Preview
| Coordinates | 2229735.cif |
|---|---|
| Structure factors | 2229735.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-(2-Bromo-5-hydroxy-4-methoxybenzylidene)-3,5-dihydroxybenzohydrazide methanol monosolvate |
|---|---|
| Formula | C16 H17 Br N2 O6 |
| Calculated formula | C16 H17 Br N2 O6 |
| SMILES | COc1cc(Br)c(cc1O)/C=N/NC(=O)c1cc(O)cc(c1)O.CO |
| Title of publication | <i>N</i>'-(2-Bromo-5-hydroxy-4-methoxybenzylidene)-3,5-dihydroxybenzohydrazide methanol monosolvate |
| Authors of publication | Wang, Zong-Gui; Yuan, Ling; Zhou, Li; Nan, Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o841 |
| a | 7.4242 ± 0.0017 Å |
| b | 17.709 ± 0.004 Å |
| c | 12.927 ± 0.003 Å |
| α | 90° |
| β | 96.493 ± 0.003° |
| γ | 90° |
| Cell volume | 1688.7 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229735.cif 2229735.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229735.cif 2229735.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229735.cif 2229735.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229735.cif 2229735.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229735.cif 2229735.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229735.cif 2229735.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229735.cif 2229735.hkl |
| 19205 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229735 via cif-deposit CGI script. |
2229735.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.