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Information card for entry 1516694
Preview
| Coordinates | 1516694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H29 Cl2 N O3 |
|---|---|
| Calculated formula | C43 H29 Cl2 N O3 |
| SMILES | O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccc3ccc4cccc1c4c23)c1ccccc1)c1c(cccc1)C)c1ccccc1.C(Cl)Cl |
| Title of publication | Experimental Study of the Cooperativity of CH-π Interactions. |
| Authors of publication | Zhao, Chen; Li, Ping; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 13 |
| Pages of publication | 3520 - 3523 |
| a | 16.9467 ± 0.0013 Å |
| b | 12.1612 ± 0.001 Å |
| c | 31.646 ± 0.003 Å |
| α | 90° |
| β | 97.377 ± 0.002° |
| γ | 90° |
| Cell volume | 6468 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1177 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.181 |
| Weighted residual factors for all reflections included in the refinement | 0.1968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
1516694.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. |
1516694.cif |
| 119278 | 2014-07-05 | cif/ Updating files of 1516691, 1516692, 1516693, 1516694 Original log message: Adding full bibliography for 1516691--1516694.cif. |
1516694.cif |
| 117909 | 2014-06-20 | cif/ Adding structures of 1516694 via cif-deposit CGI script. |
1516694.cif |
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