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Information card for entry 8102789
Preview
| Coordinates | 8102789.cif |
|---|---|
| External links | PubChem |
| Chemical name | methyl 2-(1-(2-cyanophenoxy)- 2-methoxy-2-oxoethyl)-4,5-dimethoxybenzoate |
|---|---|
| Formula | C20 H19 N O7 |
| Calculated formula | C20 H19 N O7 |
| SMILES | O(c1cc(c(cc1OC)C(Oc1ccccc1C#N)C(=O)OC)C(=O)OC)C |
| Title of publication | Crystal structure of methyl 2-(1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl)-4,5-dimethoxybenzoate, C20H19NO7 |
| Authors of publication | Ye-Chen Wang; Zhi-Yu Shao; Yun-Xia Deng; Xiao-Xia Yang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 439 |
| a | 8.7674 ± 0.0012 Å |
| b | 10.0605 ± 0.0014 Å |
| c | 11.1943 ± 0.0015 Å |
| α | 72.845 ± 0.002° |
| β | 82.103 ± 0.003° |
| γ | 84.848 ± 0.002° |
| Cell volume | 933.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction 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 all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102789.cif |
| 176728 | 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 8. |
8102789.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102789.cif |
| 13528 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102789 via cif-deposit CGI script. |
8102789.cif |
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Users of the data should acknowledge the original authors of the
structural data.