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Information card for entry 2106007
Preview
| Coordinates | 2106007.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | HNA |
|---|---|
| Formula | C11 H8 O3 |
| Calculated formula | C11 H8 O3 |
| SMILES | OC(=O)c1ccc2ccccc2c1O |
| Title of publication | A new polymorph of 1-hydroxy-2-naphthoic acid obtained during failed co-crystallization experiments |
| Authors of publication | Zhang, Qi; Li, Meiqi; Mei, Xuefeng |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 6.9798 ± 0.0009 Å |
| b | 3.8107 ± 0.0006 Å |
| c | 32.79 ± 0.005 Å |
| α | 90° |
| β | 93.901 ± 0.008° |
| γ | 90° |
| Cell volume | 870.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2106007.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2106007.cif |
| 130018 | 2015-01-22 | cif/ hkl/ Adding structures of 2106007, 2106008 via cif-deposit CGI script. |
2106007.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.