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Information card for entry 2232596
Preview
| Coordinates | 2232596.cif |
|---|---|
| Structure factors | 2232596.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Benzyl-3-[(6-chloropyridin-3-yl)methyl]-6,7-dihydro-3<i>H</i>- 1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine |
|---|---|
| Formula | C17 H14 Cl N7 |
| Calculated formula | C17 H14 Cl N7 |
| SMILES | c1(ccc(cn1)Cn1c2c(c(n(cn2)Cc2ccccc2)=N)nn1)Cl |
| Title of publication | 6-Benzyl-3-[(6-chloropyridin-3-yl)methyl]-6,7-dihydro-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine |
| Authors of publication | Pan, Dong-Feng; Chen, Xiao-Bao; Gao, Hai-Tao; Feng, Chun; Chen, Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3326 |
| a | 6.109 ± 0.0007 Å |
| b | 8.9537 ± 0.0011 Å |
| c | 31.292 ± 0.004 Å |
| α | 83.141 ± 0.001° |
| β | 88.896 ± 0.001° |
| γ | 75.184 ± 0.001° |
| Cell volume | 1642.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2232596.cif 2232596.hkl |
| 181247 | 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 2/23/25. |
2232596.cif 2232596.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. |
2232596.cif 2232596.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232596.cif 2232596.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. | 2232596.cif 2232596.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232596.cif 2232596.hkl |
| 31469 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232596 via cif-deposit CGI script. |
2232596.cif |
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Users of the data should acknowledge the original authors of the
structural data.