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Information card for entry 7151389
Preview
| Coordinates | 7151389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H36 O4 |
|---|---|
| Calculated formula | C43 H36 O4 |
| SMILES | O=C1[C@@]2([C@@H]([C@H]([C@]1(c1c2c2ccccc2c2c1cccc2)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1.O=C(CC)CC.O=C1[C@]2([C@H]([C@@H]([C@@]1(c1c2c2ccccc2c2c1cccc2)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1.O=C(CC)CC |
| Title of publication | Carboxylic acid clathrate hosts of Diels‒Alder adducts of phencyclone and 2-alkenoic acids. Role of bidentate C‒H⋯O hydrogen bonds between the phenanthrene and carbonyl groups in host‒host networksElectronic supplementary information (ESI) available: structures and packing diagrams. See http://www.rsc.org/suppdata/ob/b2/b212129h/ |
| Authors of publication | Yoshitake, Yasuyuki; Misaka, Junichi; Abe, Masaki; Yamasaki, Masatoshi; Eto, Masashi; Harano, Kazunobu |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | 1240 |
| a | 11.899 ± 0.001 Å |
| b | 13.792 ± 0.001 Å |
| c | 11.684 ± 0.001 Å |
| α | 98.192 ± 0.008° |
| β | 111.951 ± 0.007° |
| γ | 67.864 ± 0.007° |
| Cell volume | 1647.4 ± 0.3 Å3 |
| Cell temperature | 293.2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151389.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151389.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151389.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151389.cif |
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