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Information card for entry 2232097
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| Coordinates | 2232097.cif |
|---|---|
| Structure factors | 2232097.hkl |
| Original IUCr paper | HTML |
| Common name | 2,3-dihydropyrazine |
|---|---|
| Chemical name | 2-(2-Chlorophenyl)-3-methyl-5,6-diphenyl-2,3-dihydropyrazine |
| Formula | C23 H19 Cl N2 |
| Calculated formula | C23 H19 Cl N2 |
| SMILES | Clc1ccccc1[C@H]1N=C(c2ccccc2)C(=N[C@@H]1C)c1ccccc1.Clc1ccccc1[C@@H]1N=C(c2ccccc2)C(=N[C@H]1C)c1ccccc1 |
| Title of publication | 2-(2-Chlorophenyl)-3-methyl-5,6-diphenyl-2,3-dihydropyrazine |
| Authors of publication | Anuradha, N.; Chitra, S.; Thiruvalluvar, A.; Pandiarajan, K.; Butcher, R. J.; Jasinski, J. P.; Golen, J. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2598 |
| a | 10.5675 ± 0.0008 Å |
| b | 19.7014 ± 0.0009 Å |
| c | 10.4207 ± 0.0007 Å |
| α | 90° |
| β | 118.479 ± 0.009° |
| γ | 90° |
| Cell volume | 1907 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1405 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (current) | 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 2/23/20. |
2232097.cif 2232097.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. |
2232097.cif 2232097.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232097.cif 2232097.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232097.cif 2232097.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232097.cif 2232097.hkl |
| 29391 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232097 via cif-deposit CGI script. |
2232097.cif |
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Users of the data should acknowledge the original authors of the
structural data.