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Information card for entry 2232277
Preview
| Coordinates | 2232277.cif |
|---|---|
| Structure factors | 2232277.hkl |
| Original IUCr paper | HTML |
| Chemical name | 14-Hydroxy-11-[(<i>E</i>)-4-methoxybenzylidene]-8-(4-methoxyphenyl)-5- thia-3,13- diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa- 1(22),15(23),16,18,20-pentaen-10-one |
|---|---|
| Formula | C36 H32 N2 O4 S |
| Calculated formula | C36 H32 N2 O4 S |
| SMILES | S1C[C@@H]2N(C1)[C@]13[C@]4(C(=O)/C(=C/c5ccc(OC)cc5)CN(C4)[C@@]1(O)c1cccc4cccc3c14)[C@H]2c1ccc(OC)cc1.S1C[C@H]2N(C1)[C@@]13[C@@]4(C(=O)/C(=C/c5ccc(OC)cc5)CN(C4)[C@]1(O)c1cccc4cccc3c14)[C@@H]2c1ccc(OC)cc1 |
| Title of publication | 14-Hydroxy-11-[(<i>E</i>)-4-methoxybenzylidene]-8-(4-methoxyphenyl)-5-thia-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15(23),16,18,20-pentaen-10-one |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Rahim, A. S. Abdul; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2881 - o2882 |
| a | 10.6287 ± 0.0001 Å |
| b | 11.8672 ± 0.0002 Å |
| c | 12.6588 ± 0.0002 Å |
| α | 84.439 ± 0.001° |
| β | 75.105 ± 0.001° |
| γ | 68.553 ± 0.001° |
| Cell volume | 1436.19 ± 0.04 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (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 2/23/22. |
2232277.cif 2232277.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. |
2232277.cif 2232277.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232277.cif 2232277.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. | 2232277.cif 2232277.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232277.cif 2232277.hkl |
| 30932 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232277 via cif-deposit CGI script. |
2232277.cif |
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