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Information card for entry 7111058
Preview
| Coordinates | 7111058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 O4 |
|---|---|
| Calculated formula | C18 H16 O4 |
| SMILES | Oc1c(cccc1C=O)CC(=C)Cc1cccc(c1O)C=O |
| Title of publication | Highly selective formation of 2∶2 macrocycles from a novel hydroxybenzaldehyde derivative and diamines |
| Authors of publication | Houjou, Hirohiko; Lee, Sung-Kil; Hishikawa, Yukio; Nagawa, Yoshinobu; Hiratani, Kazuhisa |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 22 |
| Pages of publication | 2197 |
| a | 7.9346 ± 0.0004 Å |
| b | 14.3035 ± 0.0008 Å |
| c | 13.3949 ± 0.0007 Å |
| α | 90° |
| β | 102.181 ± 0.002° |
| γ | 90° |
| Cell volume | 1485.99 ± 0.14 Å3 |
| Cell temperature | 193.2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.547 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111058.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7111058.cif |
| 96196 | 2014-01-28 | cif/ Adding structures of 7111058, 7111059 via cif-deposit CGI script. |
7111058.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.