Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4024277
Preview
| Coordinates | 4024277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H8 O4 |
|---|---|
| Calculated formula | C12 H8 O4 |
| SMILES | Oc1cc2cc(C=O)c(cc2cc1C=O)O |
| Title of publication | Experimental and Theoretical Studies on Constitutional Isomers of 2,6-Dihydroxynaphthalene Carbaldehydes. Effects of Resonance-Assisted Hydrogen Bonding on the Electronic Absorption Spectra |
| Authors of publication | Hirohiko Houjou; Takatoshi Motoyama; Seisaku Banno; Isao Yoshikawa; Koji Araki |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 520 - 529 |
| a | 4.884 ± 0.0005 Å |
| b | 5.964 ± 0.0007 Å |
| c | 15.37 ± 0.0017 Å |
| α | 90° |
| β | 92.857 ± 0.008° |
| γ | 90° |
| Cell volume | 447.14 ± 0.09 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1191 |
| Residual factor for significantly intense reflections | 0.1059 |
| Weighted residual factors for significantly intense reflections | 0.2915 |
| Weighted residual factors for all reflections included in the refinement | 0.3111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4024277.cif |
| 178421 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/42. |
4024277.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024277.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024277.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024277.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024277.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.