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Information card for entry 2230641
Preview
| Coordinates | 2230641.cif |
|---|---|
| Structure factors | 2230641.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-{[{2-Hydroxy-3-[2-methyl-5-(propan-2-yl)phenoxy]propyl}(pyridin-2- ylmethyl)amino]methyl}phenol |
|---|---|
| Formula | C26 H32 N2 O3 |
| Calculated formula | C26 H32 N2 O3 |
| SMILES | c1c(ccc(c1OCC(CN(Cc1c(cccc1)O)Cc1ccccn1)O)C)C(C)C |
| Title of publication | 2-{[{2-Hydroxy-3-[2-methyl-5-(propan-2-yl)phenoxy]propyl}(pyridin-2-ylmethyl)amino]methyl}phenol |
| Authors of publication | Sancheti, Rakesh S.; Dikundwar, Amol G.; Bendre, Ratnamala S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1605 |
| a | 8.094 ± 0.0006 Å |
| b | 11.3611 ± 0.0007 Å |
| c | 13.7625 ± 0.001 Å |
| α | 79.944 ± 0.006° |
| β | 82.915 ± 0.006° |
| γ | 71.745 ± 0.006° |
| Cell volume | 1180.2 ± 0.15 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230641.cif 2230641.hkl |
| 181228 | 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 2/23/06. |
2230641.cif 2230641.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. |
2230641.cif 2230641.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230641.cif 2230641.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. | 2230641.cif 2230641.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230641.cif 2230641.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230641.cif 2230641.hkl |
| 22956 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230641 via cif-deposit CGI script. |
2230641.cif |
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Users of the data should acknowledge the original authors of the
structural data.