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Information card for entry 2240474
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| Coordinates | 2240474.cif |
|---|---|
| Structure factors | 2240474.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-5,7-Diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine |
|---|---|
| Formula | C16 H13 N5 |
| Calculated formula | C16 H13 N5 |
| SMILES | N1C(=C[C@H](n2nnnc12)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of (<i>S</i>)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine |
| Authors of publication | Price, Ivy K.; Rougeot, Celine; Hein, Jason E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o220 - o221 |
| a | 8.7736 ± 0.0002 Å |
| b | 8.8396 ± 0.0002 Å |
| c | 17.681 ± 0.0004 Å |
| α | 90° |
| β | 98.822 ± 0.0009° |
| γ | 90° |
| Cell volume | 1355.03 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240474.cif 2240474.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240474.cif 2240474.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240474.cif 2240474.hkl |
| 132705 | 2015-03-04 | cif/ hkl/ Adding structures of 2240474 via cif-deposit CGI script. |
2240474.cif 2240474.hkl |
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Users of the data should acknowledge the original authors of the
structural data.