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Information card for entry 1502361
Preview
| Coordinates | 1502361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H34.5 N1.5 O4 |
|---|---|
| Calculated formula | C44 H34.5 N1.5 O4 |
| SMILES | C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1OCCCC)c1ccccc1.C(#N)C |
| Title of publication | A molecular balance for measuring aliphatic CH-π interactions. |
| Authors of publication | Carroll, William R.; Zhao, Chen; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 16 |
| Pages of publication | 4320 - 4323 |
| a | 34.5471 ± 0.0019 Å |
| b | 10.8695 ± 0.0006 Å |
| c | 20.1542 ± 0.0011 Å |
| α | 90° |
| β | 117.093 ± 0.001° |
| γ | 90° |
| Cell volume | 6737.6 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0836 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.868 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1502361.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1502361.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502361.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502361.cif |
| 35661 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502361 via cif-deposit CGI script. |
1502361.cif |
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Users of the data should acknowledge the original authors of the
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