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Information card for entry 1507047
Preview
| Coordinates | 1507047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3,4:15,16-Dibenzo-5,8,11,14-tetraoxa-bicyclo[16.3.1]docosa-1,3,15,17-tetraen-22-one |
|---|---|
| Formula | C26 H28 O5 |
| Calculated formula | C26 H28 O5 |
| SMILES | O1CCOCCOCCOc2c(C=C3CCCC(=Cc4c1cccc4)C3=O)cccc2 |
| Title of publication | A new family of macrocycles produced by sequential Claisen-Schmidt condensations. |
| Authors of publication | Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 19 |
| Pages of publication | 3257 - 3259 |
| a | 11.4843 ± 0.0002 Å |
| b | 23.5263 ± 0.0003 Å |
| c | 8.0456 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2173.79 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1377 |
| Weighted residual factors for all reflections included in the refinement | 0.1497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1507047.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507047.cif |
| 176729 | 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. |
1507047.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507047.cif |
| 51637 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507046, 1507047, 1507048 via cif-deposit CGI script. |
1507047.cif |
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