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Information card for entry 2227321
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| Coordinates | 2227321.cif |
|---|---|
| Structure factors | 2227321.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 7-(4-bromophenyl)-5-trifluoromethyl-4,7- dihydrotetrazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C14 H11 Br F3 N5 O2 |
| Calculated formula | C14 H11 Br F3 N5 O2 |
| SMILES | Brc1ccc(C2n3nnnc3NC(=C2C(=O)OCC)C(F)(F)F)cc1 |
| Title of publication | Ethyl 7-(4-bromophenyl)-5-trifluoromethyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate |
| Authors of publication | Shen, Shi-De; Feng, Xiao-Dong; Yang, Wei-Hua; Yao, Chang-Sheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2421 |
| a | 18.773 ± 0.002 Å |
| b | 10.4716 ± 0.0011 Å |
| c | 7.87 ± 0.0008 Å |
| α | 90° |
| β | 92.27 ± 0.03° |
| γ | 90° |
| Cell volume | 1545.9 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227321.cif 2227321.hkl |
| 181194 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/73. |
2227321.cif 2227321.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227321.cif 2227321.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227321.cif 2227321.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. | 2227321.cif 2227321.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227321.cif 2227321.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227321.cif 2227321.hkl |
| 4358 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227321 via cif-deposit CGI script. |
2227321.cif |
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Users of the data should acknowledge the original authors of the
structural data.