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Information card for entry 2228534
Preview
| Coordinates | 2228534.cif |
|---|---|
| Structure factors | 2228534.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Benzyl-6-butyl-5-propyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin- 7(6<i>H</i>)-one |
|---|---|
| Formula | C18 H23 N5 O2 |
| Calculated formula | C18 H23 N5 O2 |
| SMILES | c1(ccccc1)Cn1c2c(c(=O)n(c(n2)OCCC)CCCC)nn1 |
| Title of publication | 3-Benzyl-6-butyl-5-propyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one |
| Authors of publication | Zeng, Xiao-Hua; Deng, Shou-Heng; Wang, Hong-Mei; Zheng, Ai-Hua; Chen, Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3140 - o3141 |
| a | 28.328 ± 0.006 Å |
| b | 14.818 ± 0.003 Å |
| c | 8.7995 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3693.7 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0944 |
| Residual factor for significantly intense reflections | 0.0803 |
| Weighted residual factors for significantly intense reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.1728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.205 |
| 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. |
2228534.cif 2228534.hkl |
| 181206 | 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 2/22/85. |
2228534.cif 2228534.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. |
2228534.cif 2228534.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228534.cif 2228534.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. | 2228534.cif 2228534.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228534.cif 2228534.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228534.cif 2228534.hkl |
| 5797 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228532, 2228533, 2228534, 2228535, 2228536, 2228537, 2228538, 2228539, 2228540, 2228541 via cif-deposit CGI script. |
2228534.cif |
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Users of the data should acknowledge the original authors of the
structural data.