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Information card for entry 4026458
Preview
| Coordinates | 4026458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H32 N2 O5 |
|---|---|
| Calculated formula | C26 H32 N2 O5 |
| SMILES | Oc1c(cc(cc1)C)c1c([O-])c(cc(c1)N(=O)=O)c1c(O)ccc(c1)C.[NH+](CC)(CC)CC |
| Title of publication | Elongation of Phenoxide C-O Bonds Due to Formation of Multifold Hydrogen Bonds: Statistical, Experimental, and Theoretical Studies |
| Authors of publication | Naoto Hayashi; Kazuhito Sato; Yuka Sato; Masayuki Iwagami; Naoki Nishimura; Junro Yoshino; Hiroyuki Higuchi; Tohru Sato |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 5747 - 5758 |
| a | 9.002 ± 0.002 Å |
| b | 18.56 ± 0.006 Å |
| c | 7.601 ± 0.002 Å |
| α | 101.47 ± 0.02° |
| β | 105.82 ± 0.02° |
| γ | 79.71 ± 0.02° |
| Cell volume | 1187 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.3238 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.1694 |
| Weighted residual factors for all reflections included in the refinement | 0.2467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026458.cif |
| 178443 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/64. |
4026458.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026458.cif |
| 38814 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026458 via cif-deposit CGI script. |
4026458.cif |
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Users of the data should acknowledge the original authors of the
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