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Information card for entry 7206434
Preview
| Coordinates | 7206434.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 7-benzyl-6-ethynyl-7H-purine |
|---|---|
| Chemical name | 7-benzyl-6-ethynyl-7H-purine |
| Formula | C14 H10 N4 |
| Calculated formula | C14 H10 N4 |
| SMILES | n1cnc2c(c1C#C)n(cn2)Cc1ccccc1 |
| Title of publication | Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines. |
| Authors of publication | Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 35 |
| Pages of publication | 15854 - 15864 |
| a | 6.7837 ± 0.0011 Å |
| b | 8.7711 ± 0.0012 Å |
| c | 10.7042 ± 0.0015 Å |
| α | 75.951 ± 0.012° |
| β | 71.904 ± 0.013° |
| γ | 77.94 ± 0.013° |
| Cell volume | 581.1 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180395 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64. |
7206434.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206434.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206434.cif |
| 27369 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206434, 7206435, 7206436 via cif-deposit CGI script. |
7206434.cif |
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Users of the data should acknowledge the original authors of the
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