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Information card for entry 2018780
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| Coordinates | 2018780.cif |
|---|---|
| Structure factors | 2018780.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1-Hydroxy-1,3-dihydro-2,3,1-benzoxazaborinin-4-one |
|---|---|
| Chemical name | 1-Hydroxy-1<i>H</i>-benzo[<i>d</i>][1,2,6]oxazaborinin-4(3<i>H</i>)-one |
| Formula | C7 H6 B N O3 |
| Calculated formula | C7 H6 B N O3 |
| SMILES | O=C1NOB(O)c2ccccc12 |
| Title of publication | 1-Hydroxy-1<i>H</i>-benzo[<i>d</i>][1,2,6]oxazaborinin-4(3<i>H</i>)-one |
| Authors of publication | Sarina, Evan A.; Olmstead, Marilyn M.; Nguyen, Dung N.; Groziak, Michael P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 183 - 185 |
| a | 9.0848 ± 0.0003 Å |
| b | 6.2043 ± 0.0002 Å |
| c | 13.1207 ± 0.0005 Å |
| α | 90° |
| β | 107.792 ± 0.002° |
| γ | 90° |
| Cell volume | 704.17 ± 0.04 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018780.cif 2018780.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018780.cif 2018780.hkl |
| 180856 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87. |
2018780.cif 2018780.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018780.cif 2018780.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. | 2018780.cif 2018780.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018780.cif 2018780.hkl |
| 75305 | 2013-03-09 | cif/ Adding structures of 2018780 via cif-deposit CGI script. |
2018780.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.