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Information card for entry 2239541
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| Coordinates | 2239541.cif |
|---|---|
| Structure factors | 2239541.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3-Diphenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-one |
|---|---|
| Formula | C19 H14 N2 O S |
| Calculated formula | C19 H14 N2 O S |
| SMILES | C1(=O)c2cccnc2SC(c2ccccc2)N1c1ccccc1 |
| Title of publication | 2,3-Diphenyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-one |
| Authors of publication | Yennawar, Hemant P.; Singh, Harnoor; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o638 |
| a | 9.069 ± 0.007 Å |
| b | 9.772 ± 0.007 Å |
| c | 10.15 ± 0.007 Å |
| α | 80.32 ± 0.011° |
| β | 63.737 ± 0.01° |
| γ | 78.591 ± 0.012° |
| Cell volume | 787.4 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239541.cif 2239541.hkl |
| 181314 | 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 2/23/95. |
2239541.cif 2239541.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. |
2239541.cif 2239541.hkl |
| 113309 | 2014-05-10 | cif/ hkl/ Adding structures of 2239541 via cif-deposit CGI script. |
2239541.cif 2239541.hkl |
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