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Information card for entry 4119601
Preview
| Coordinates | 4119601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H24 N2 O4 S |
|---|---|
| Calculated formula | C17 H24 N2 O4 S |
| SMILES | s1c(nc2c1cc(cc2)C)N.OC(=O)CCCCCCCC(=O)O |
| Title of publication | Probing Hydrogen Bond Energies by Mass Spectrometry |
| Authors of publication | Hai-Feng Su; Lan Xue; Yun-Hua Li; Shui-Chao Lin; Yi-Mei Wen; Rong-Bin Huang; Su-Yuan Xie; Lan-Sun Zheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 6122 - 6129 |
| a | 9.108 ± 0.0018 Å |
| b | 10.201 ± 0.002 Å |
| c | 11.29 ± 0.002 Å |
| α | 100.34 ± 0.03° |
| β | 105.73 ± 0.03° |
| γ | 111.7 ± 0.03° |
| Cell volume | 891.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119601.cif |
| 178967 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96. |
4119601.cif |
| 103776 | 2014-03-07 | cif/ Adding structures of 4119601 via cif-deposit CGI script. |
4119601.cif |
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Users of the data should acknowledge the original authors of the
structural data.