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Information card for entry 2227066
Preview
| Coordinates | 2227066.cif |
|---|---|
| Structure factors | 2227066.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Hydroxy-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)-12-phenyl- 1,11-diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6- triene-9,15-dione |
|---|---|
| Formula | C37 H32 N2 O3 |
| Calculated formula | C37 H32 N2 O3 |
| SMILES | O[C@@]12N3C[C@]4([C@H]([C@@H](N[C@@]14C(=O)c1c2cccc1)c1ccccc1)c1ccc(cc1)C)C(=O)/C(=C/c1ccc(cc1)C)C3.O[C@]12N3C[C@@]4([C@@H]([C@H](N[C@]14C(=O)c1c2cccc1)c1ccccc1)c1ccc(cc1)C)C(=O)/C(=C/c1ccc(cc1)C)C3 |
| Title of publication | 2-Hydroxy-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)-12-phenyl-1,11-diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene-9,15-dione |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Abdul Rahim, Aisyah Saad; Goh, Jia Hao; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2086 - o2087 |
| a | 42.936 ± 0.005 Å |
| b | 7.3759 ± 0.0009 Å |
| c | 17.99 ± 0.002 Å |
| α | 90° |
| β | 91.154 ± 0.002° |
| γ | 90° |
| Cell volume | 5696.1 ± 1.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227066.cif 2227066.hkl |
| 181191 | 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 2/22/70. |
2227066.cif 2227066.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. |
2227066.cif 2227066.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227066.cif 2227066.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. | 2227066.cif 2227066.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227066.cif 2227066.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227066.cif 2227066.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227066.cif |
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