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Information card for entry 2225932
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| Coordinates | 2225932.cif |
|---|---|
| Structure factors | 2225932.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(<i>E</i>)-(2- chlorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro- 1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine |
|---|---|
| Formula | C33 H26 Cl3 N3 O S |
| Calculated formula | C33 H26 Cl3 N3 O S |
| SMILES | Clc1ccc(C2=NO[C@]34C(=C\c5ccccc5Cl)\CN(C[C@H]3[C@@H](Sc3ccccc3N24)c2ccccc2Cl)C)cc1.Clc1ccc(C2=NO[C@@]34C(=C\c5ccccc5Cl)\CN(C[C@@H]3[C@H](Sc3ccccc3N24)c2ccccc2Cl)C)cc1 |
| Title of publication | 8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(<i>E</i>)-(2-chlorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro-1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine |
| Authors of publication | Swamy, V. Rajni; Periathai, R. Sudha; Rajagopal, K.; Krishnakumar, R. V.; Srinivasan, N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1119 |
| a | 11.015 ± 0.003 Å |
| b | 11.758 ± 0.004 Å |
| c | 11.988 ± 0.004 Å |
| α | 78.87 ± 0.02° |
| β | 86.89 ± 0.03° |
| γ | 78.29 ± 0.02° |
| Cell volume | 1491.5 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181180 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/59. |
2225932.cif 2225932.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225932.cif 2225932.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225932.cif 2225932.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. | 2225932.cif 2225932.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225932.cif 2225932.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225932.cif 2225932.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225932.cif |
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