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Information card for entry 2240533
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| Coordinates | 2240533.cif |
|---|---|
| Structure factors | 2240533.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2-Methyl-4-phenyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidin-3-yl)(phenyl)methanone |
|---|---|
| Formula | C24 H18 N2 O S |
| Calculated formula | C24 H18 N2 O S |
| SMILES | S1C2N(c3ccccc13)C(c1ccccc1)C(=C(N=2)C)C(=O)c1ccccc1 |
| Title of publication | Crystal structure of (2-methyl-4-phenyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidin-3-yl)(phenyl)methanone |
| Authors of publication | Sankar, T.; Naveen, S.; Lokanath, N. K.; Gunasekaran, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o276 - o277 |
| a | 12.1894 ± 0.0006 Å |
| b | 18.6119 ± 0.0008 Å |
| c | 8.937 ± 0.0004 Å |
| α | 90° |
| β | 110.36 ± 0.001° |
| γ | 90° |
| Cell volume | 1900.85 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240533.cif 2240533.hkl |
| 181325 | 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 2/24/05. |
2240533.cif 2240533.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. |
2240533.cif 2240533.hkl |
| 134587 | 2015-04-02 | cif/ hkl/ Adding structures of 2240533 via cif-deposit CGI script. |
2240533.cif 2240533.hkl |
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Users of the data should acknowledge the original authors of the
structural data.