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Information card for entry 2235937
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| Coordinates | 2235937.cif |
|---|---|
| Structure factors | 2235937.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-nitrobenzoate |
|---|---|
| Formula | C13 H16 B N O6 |
| Calculated formula | C13 H16 B N O6 |
| SMILES | O1CC(C)(C)COB1c1c(C(=O)OC)ccc(c1)N(=O)=O |
| Title of publication | Methyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-nitrobenzoate |
| Authors of publication | Jenkinson, S. F.; Thompson, A. L.; Simone, M. I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2429 - o2430 |
| a | 12.1774 ± 0.0003 Å |
| b | 9.7928 ± 0.0003 Å |
| c | 13.4921 ± 0.0004 Å |
| α | 90° |
| β | 115.476 ± 0.0012° |
| γ | 90° |
| Cell volume | 1452.49 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.077 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for all reflections | 0.1136 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9189 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235937.cif 2235937.hkl |
| 181281 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/59. |
2235937.cif 2235937.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2235937.cif 2235937.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235937.cif 2235937.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. | 2235937.cif 2235937.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235937.cif 2235937.hkl |
| 66019 | 2012-09-06 | cif/ Adding structures of 2235937 via cif-deposit CGI script. |
2235937.cif |
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Users of the data should acknowledge the original authors of the
structural data.