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Information card for entry 1517798
Preview
| Coordinates | 1517798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H25 Cl2 N3 O5 |
|---|---|
| Calculated formula | C30 H25 Cl2 N3 O5 |
| SMILES | O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccnc2c2ncccc12)C)c1c(OC)cccc1OC)C.ClCCl |
| Title of publication | The CH-π Interactions of Methyl Ethers as a Model for Carbohydrate-N-Heteroarene Interactions. |
| Authors of publication | Li, Ping; Parker, Trent M.; Hwang, Jungwun; Deng, Fengyuan; Smith, Mark D.; Pellechia, Perry J.; Sherrill, C. David; Shimizu, Ken D. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 19 |
| Pages of publication | 5064 - 5067 |
| a | 9.067 ± 0.002 Å |
| b | 12.47 ± 0.003 Å |
| c | 13.647 ± 0.003 Å |
| α | 63.737 ± 0.004° |
| β | 85.712 ± 0.004° |
| γ | 73.393 ± 0.004° |
| Cell volume | 1323.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517798.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. |
1517798.cif |
| 124900 | 2014-10-06 | cif/ Updating files of 1517798, 1517799, 1517800 Original log message: Adding full bibliography for 1517798--1517800.cif. |
1517798.cif |
| 124077 | 2014-09-20 | cif/ Adding structures of 1517798 via cif-deposit CGI script. |
1517798.cif |
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