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Information card for entry 1505408
Preview
| Coordinates | 1505408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H24 N4 O6 |
|---|---|
| Calculated formula | C17 H24 N4 O6 |
| SMILES | c1c(cc(cc1N(=O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(CC)CC)N(=O)=O |
| Title of publication | Strong enantioselective self-recognition of a small chiral molecule. |
| Authors of publication | Snyder, Seth E.; Volkers, Phillip I.; Engebretson, David A.; Lee, Wonjae; Pirkle, William H.; Carey, James R. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 2341 - 2343 |
| a | 9.857 ± 0.003 Å |
| b | 12.751 ± 0.005 Å |
| c | 31.634 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3976 ± 2 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0988 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1526 |
| Weighted residual factors for all reflections included in the refinement | 0.1976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| 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. |
1505408.cif |
| 189977 | 2017-01-06 | cif/1/50/ (antanas@echidna.ibt.lt) Changing the values of data items related to the _atom_site_label data item (e. g. _geom_bond_atom_site_label_*) to match the _atom_site_label values in entry 1505408. The changes mostly consisted of replacing the zero symbol ('0') with the letter 'O' where needed. In addition to that, the 'N16A1' was replaced by 'N16B1' in 2 instances. |
1505408.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. |
1505408.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505408.cif |
| 45586 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505408 via cif-deposit CGI script. |
1505408.cif |
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