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Information card for entry 2229489
Preview
| Coordinates | 2229489.cif |
|---|---|
| Structure factors | 2229489.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9-[(2-Hydroxybenzylidene)amino]-11-(2-hydroxyphenyl)-10,13-diphenyl-8-oxa- 12-azoniatricyclo[7.3.1.0^2,7^]trideca-2(7),3,5-triene acetate ethanol disolvate |
|---|---|
| Formula | C42 H46 N2 O7 |
| Calculated formula | C42 H46 N2 O7 |
| SMILES | [C@H]12c3ccccc3O[C@]([C@@H]([C@H]([NH2+]1)c1c(O)cccc1)c1ccccc1)([C@H]2c1ccccc1)/N=C/c1c(O)cccc1.OCC.OCC.C(=O)(C)[O-].[C@@H]12c3ccccc3O[C@@]([C@H]([C@@H]([NH2+]1)c1c(O)cccc1)c1ccccc1)([C@@H]2c1ccccc1)/N=C/c1c(O)cccc1.OCC.OCC.C(=O)(C)[O-] |
| Title of publication | 9-[(2-Hydroxybenzylidene)amino]-11-(2-hydroxyphenyl)-10,13-diphenyl-8-oxa-12-azoniatricyclo[7.3.1.0^2,7^]trideca-2(7),3,5-triene acetate ethanol disolvate |
| Authors of publication | Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Soldatova, Svetlana A.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o560 - o561 |
| a | 13.5464 ± 0.001 Å |
| b | 20.1124 ± 0.0015 Å |
| c | 14.2535 ± 0.0011 Å |
| α | 90° |
| β | 105.118 ± 0.002° |
| γ | 90° |
| Cell volume | 3749 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0805 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| 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. |
2229489.cif 2229489.hkl |
| 181215 | 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 2/22/94. |
2229489.cif 2229489.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. |
2229489.cif 2229489.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229489.cif 2229489.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. | 2229489.cif 2229489.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229489.cif 2229489.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229489.cif 2229489.hkl |
| 17547 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229489 via cif-deposit CGI script. |
2229489.cif |
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