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Information card for entry 2236762
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| Coordinates | 2236762.cif |
|---|---|
| Structure factors | 2236762.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-[(<i>R</i>)-1-Hydroxybutan-2-yl]-1,2,3-benzotriazin-4(3<i>H</i>)-one |
|---|---|
| Formula | C11 H13 N3 O2 |
| Calculated formula | C11 H13 N3 O2 |
| SMILES | O=c1n(nnc2c1cccc2)[C@@H](CO)CC |
| Title of publication | 3-[(<i>R</i>)-1-Hydroxybutan-2-yl]-1,2,3-benzotriazin-4(3<i>H</i>)-one |
| Authors of publication | Rocha-Alonzo, Fernando; Morales-Morales, David; Hernández-Ortega, Simón; Reyes-Martínez, Reyna; Parra-Hake, Miguel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3240 - o3241 |
| a | 8.9668 ± 0.0013 Å |
| b | 10.1506 ± 0.0015 Å |
| c | 12.0238 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1094.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236762.cif 2236762.hkl |
| 181289 | 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 2/23/67. |
2236762.cif 2236762.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236762.cif 2236762.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236762.cif 2236762.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. | 2236762.cif 2236762.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236762.cif 2236762.hkl |
| 70371 | 2012-12-21 | cif/ Adding structures of 2236762 via cif-deposit CGI script. |
2236762.cif |
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Users of the data should acknowledge the original authors of the
structural data.