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Information card for entry 2018558
Preview
| Coordinates | 2018558.cif |
|---|---|
| Structure factors | 2018558.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6,8-dinitro-2,4-dihydro-1<i>H</i>- benzo[<i>b</i>][1,2,4]triazolo[4,3-<i>d</i>][1,4]oxazin-1-one |
|---|---|
| Formula | C9 H5 N5 O6 |
| Calculated formula | C9 H5 N5 O6 |
| SMILES | c1(c2c(cc(c1)N(=O)=O)n1c(CO2)n[nH]c1=O)N(=O)=O |
| Title of publication | Structures of benzoxazine-fused triazoles as potential diuretic agents |
| Authors of publication | Ravikumar, Krishnan; Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Hariharakrishnan, Venkatasubramanian; Singh, Awadesh Narain |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o302 - o307 |
| a | 6.6313 ± 0.0004 Å |
| b | 18.5174 ± 0.0011 Å |
| c | 8.3354 ± 0.0005 Å |
| α | 90° |
| β | 91.352 ± 0.001° |
| γ | 90° |
| Cell volume | 1023.26 ± 0.11 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0501 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 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. |
2018558.cif 2018558.hkl |
| 180854 | 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 2/01/85. |
2018558.cif 2018558.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. |
2018558.cif 2018558.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018558.cif 2018558.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. | 2018558.cif 2018558.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018558.cif 2018558.hkl |
| 65753 | 2012-09-06 | cif/ Adding structures of 2018558, 2018559 via cif-deposit CGI script. |
2018558.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.