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Information card for entry 1506560
Preview
| Coordinates | 1506560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H13 N O6 |
|---|---|
| Calculated formula | C13 H13 N O6 |
| SMILES | O=N(=O)c1ccc(/C=C(\CC(=O)OC)C(=O)OC)cc1 |
| Title of publication | Unexpected reaction of dimethyl acetylenedicarboxylate with in situ generated arylketenes catalyzed by 1-methylimidazole. |
| Authors of publication | Ding, Hanfeng; Ma, Cheng; Yang, Yewei; Wang, Yanguang |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 11 |
| Pages of publication | 2125 - 2127 |
| a | 8.136 ± 0.001 Å |
| b | 8.542 ± 0.002 Å |
| c | 10.627 ± 0.003 Å |
| α | 84.959 ± 0.006° |
| β | 73.671 ± 0.007° |
| γ | 69.347 ± 0.005° |
| Cell volume | 663.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 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 | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1506560.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. |
1506560.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506560.cif |
| 50403 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506560 via cif-deposit CGI script. |
1506560.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.