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Information card for entry 1507873
Preview
| Coordinates | 1507873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H24 N4 O6 |
|---|---|
| Calculated formula | C17 H24 N4 O6 |
| SMILES | O=C(NC(C(=O)N(CC)CC)CC(C)C)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | A simple chiral recognition system to investigate substituent effects on π-π interactions. |
| Authors of publication | Snyder, Seth E.; Huang, Bin-Syuan; Chen, Yu-Tzu; Lin, Huei-Shian; Carey, James R. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3442 - 3445 |
| a | 32.3644 ± 0.0012 Å |
| b | 12.234 ± 0.0003 Å |
| c | 20.537 ± 0.0006 Å |
| α | 90° |
| β | 108.3 ± 0.004° |
| γ | 90° |
| Cell volume | 7720.3 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507873.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507873.cif |
| 113487 | 2014-05-13 | cif/ Updating files of 1507868, 1507869, 1507870, 1507871, 1507872, 1507873, 1507874, 1507875, 1507876, 1507877, 1507878 Original log message: Adding full bibliography for 1507868--1507878.cif. |
1507873.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507873.cif |
| 62359 | 2012-07-07 | cif/ Adding structures of 1507873 via cif-deposit CGI script. |
1507873.cif |
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Users of the data should acknowledge the original authors of the
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