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Information card for entry 4507976
Preview
| Coordinates | 4507976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-((4-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate |
|---|---|
| Formula | C15 H16 N2 O5 S |
| Calculated formula | C15 H16 N2 O5 S |
| SMILES | S(=O)(=O)(OCCNc1ccc(N(=O)=O)cc1)c1ccc(C)cc1 |
| Title of publication | Crystal Structures and Density Functional Theory Calculations ofo- andp-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and Aromatic Interactions on Dimerization Energy |
| Authors of publication | Helttunen, Kaisa; Lehtovaara, Lauri; Häkkinen, Hannu; Nissinen, Maija |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 3603 |
| a | 9.2567 ± 0.0001 Å |
| b | 18.5024 ± 0.0002 Å |
| c | 9.7785 ± 0.0001 Å |
| α | 90° |
| β | 113.671 ± 0.0001° |
| γ | 90° |
| Cell volume | 1533.87 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507976.cif |
| 179615 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/79. |
4507976.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4507976.cif |
| 87774 | 2013-08-27 | cif/ Adding structures of 4507973, 4507974, 4507975, 4507976, 4507977, 4507978, 4507979 via cif-deposit CGI script. |
4507976.cif |
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Users of the data should acknowledge the original authors of the
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