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Information card for entry 1506085
Preview
| Coordinates | 1506085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H20 N2 O4 |
|---|---|
| Calculated formula | C20 H20 N2 O4 |
| SMILES | O=C(OC)c1c(c2n(c1C(=O)OC)ccn2C)C(=C)c1ccc(cc1)C |
| Title of publication | Novel annulation reactions of aryl methyl ketenes with zwitterions derived from dimethyl acetylenedicarboxylate and N-alkylimidazoles. |
| Authors of publication | Ma, Cheng; Ding, Hanfeng; Wang, Yanguang |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 14 |
| Pages of publication | 3133 - 3136 |
| a | 9.608 ± 0.005 Å |
| b | 9.883 ± 0.005 Å |
| c | 10.123 ± 0.004 Å |
| α | 82.041 ± 0.019° |
| β | 80.51 ± 0.019° |
| γ | 75.84 ± 0.02° |
| Cell volume | 914.4 ± 0.8 Å3 |
| Cell temperature | 296 ± 1 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 | 0.0442 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71075 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. |
1506085.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. |
1506085.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. |
1506085.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506085.cif |
| 47985 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506085 via cif-deposit CGI script. |
1506085.cif |
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Users of the data should acknowledge the original authors of the
structural data.