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Information card for entry 2241129
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| Coordinates | 2241129.cif |
|---|---|
| Structure factors | 2241129.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(Methoxycarbonyl)benzeneboronic acid |
|---|---|
| Formula | C8 H9 B O4 |
| Calculated formula | C8 H9 B O4 |
| SMILES | OB(c1ccc(cc1)C(=O)OC)O |
| Title of publication | Crystal structure of 4-(methoxycarbonyl)phenylboronic acid |
| Authors of publication | Flanagan, Keith J.; Senge, Mathias O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1151 - 1154 |
| a | 11.2449 ± 0.0006 Å |
| b | 12.0672 ± 0.0006 Å |
| c | 6.8598 ± 0.0003 Å |
| α | 90° |
| β | 105.121 ± 0.001° |
| γ | 90° |
| Cell volume | 898.61 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241129.cif 2241129.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241129.cif 2241129.hkl |
| 158379 | 2015-09-26 | cif/ hkl/ Adding structures of 2241129 via cif-deposit CGI script. |
2241129.cif 2241129.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.