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Information card for entry 2019547
Preview
| Coordinates | 2019547.cif |
|---|---|
| Structure factors | 2019547.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7,7'-(2-Methylidenepropane-1,3-diyl)bis[3-methyl-2-methylsulfanyl-3<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4(7<i>H</i>)-one] |
|---|---|
| Formula | C20 H22 N6 O2 S2 |
| Calculated formula | C20 H22 N6 O2 S2 |
| SMILES | CSc1nc2n(ccc2c(=O)n1C)CC(=C)Cn1ccc2c1nc(SC)n(c2=O)C |
| Title of publication | Folded conformations due to arene interactions in dissymmetric and symmetric butylidene-linker models based on pyrazolo[3,4-<i>d</i>]pyrimidine, purine and 7-deazapurine |
| Authors of publication | Avasthi, Kamlakar; Shukla, Lakshmi; Kant, Ruchir; Ravikumar, Krishnan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 555 - 561 |
| a | 9.859 ± 0.002 Å |
| b | 13.979 ± 0.004 Å |
| c | 29.331 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4042.4 ± 1.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019547.cif 2019547.hkl |
| 180863 | 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 2/01/95. |
2019547.cif 2019547.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. |
2019547.cif 2019547.hkl |
| 119354 | 2014-07-05 | cif/ Updating files of 2019546, 2019547, 2019548 Original log message: Adding full bibliography for 2019546--2019548.cif. |
2019547.cif 2019547.hkl |
| 113341 | 2014-05-11 | cif/ hkl/ Adding structures of 2019546, 2019547, 2019548 via cif-deposit CGI script. |
2019547.cif 2019547.hkl |
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Users of the data should acknowledge the original authors of the
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