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Information card for entry 2240244
Preview
| Coordinates | 2240244.cif |
|---|---|
| Structure factors | 2240244.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-[({2-[Bis(2-hydroxybenzyl)amino]ethyl}(2-hydroxybenzyl)amino)methyl]-2-hydroxy-5-methylbenzaldehyde |
|---|---|
| Formula | C32 H34 N2 O5 |
| Calculated formula | C32 H34 N2 O5 |
| SMILES | N(CCN(Cc1c(cccc1)O)Cc1c(c(cc(c1)C)C=O)O)(Cc1c(cccc1)O)Cc1c(cccc1)O |
| Title of publication | Crystal structure of 3-[({2-[bis(2-hydroxybenzyl)amino]ethyl}(2-hydroxybenzyl)amino)methyl]-2-hydroxy-5-methylbenzaldehyde |
| Authors of publication | Fonseca, Alexandra S.; Bortoluzzi, Adailton J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 562 - 565 |
| a | 10.1635 ± 0.0005 Å |
| b | 11.044 ± 0.0006 Å |
| c | 13.5439 ± 0.0007 Å |
| α | 113.549 ± 0.002° |
| β | 98.381 ± 0.002° |
| γ | 99.451 ± 0.003° |
| Cell volume | 1336.64 ± 0.12 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 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 | 0.0985 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.1655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240244.cif 2240244.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240244.cif 2240244.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240244.cif 2240244.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240244.cif 2240244.hkl |
| 127786 | 2014-11-22 | cif/ hkl/ Adding structures of 2240244 via cif-deposit CGI script. |
2240244.cif 2240244.hkl |
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Users of the data should acknowledge the original authors of the
structural data.