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Information card for entry 7151390
Preview
| Coordinates | 7151390.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H31 N O3 |
|---|---|
| Calculated formula | C34 H31 N O3 |
| SMILES | O=C1[C@@]2([C@H](C[C@]1(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)C(=O)N)c1ccccc1.OCC.O=C1[C@]2([C@@H](C[C@@]1(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)C(=O)N)c1ccccc1.OCC |
| 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 | 11.882 ± 0.005 Å |
| b | 12.857 ± 0.003 Å |
| c | 10.411 ± 0.005 Å |
| α | 98.94 ± 0.03° |
| β | 104.64 ± 0.04° |
| γ | 63.49 ± 0.02° |
| Cell volume | 1375.4 ± 1 Å3 |
| Cell temperature | 293.2 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 significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| 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. |
7151390.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151390.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151390.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/. |
7151390.cif |
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Users of the data should acknowledge the original authors of the
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