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Information card for entry 1516692
Preview
| Coordinates | 1516692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H31 N O3 |
|---|---|
| Calculated formula | C42 H31 N O3 |
| SMILES | O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1)C(C)C)c1ccccc1 |
| 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 | 10.1567 ± 0.0017 Å |
| b | 12.264 ± 0.002 Å |
| c | 13.09 ± 0.002 Å |
| α | 76.602 ± 0.004° |
| β | 73.82 ± 0.004° |
| γ | 74.329 ± 0.004° |
| Cell volume | 1486 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1516692.cif |
| 119278 | 2014-07-05 | cif/ Updating files of 1516691, 1516692, 1516693, 1516694 Original log message: Adding full bibliography for 1516691--1516694.cif. |
1516692.cif |
| 117907 | 2014-06-20 | cif/ Adding structures of 1516692 via cif-deposit CGI script. |
1516692.cif |
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Users of the data should acknowledge the original authors of the
structural data.