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Information card for entry 2240139
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| Coordinates | 2240139.cif |
|---|---|
| Structure factors | 2240139.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Methoxycarbonyl-2-(4-methoxyphenyl)-8-oxo-1-azaspiro[4.5]deca-1,6,9-trien-1-ium-1-olate |
|---|---|
| Formula | C18 H17 N O5 |
| Calculated formula | C18 H17 N O5 |
| SMILES | O(C)c1ccc(C2=N(=O)C3(C=CC(=O)C=C3)CC2C(=O)OC)cc1 |
| Title of publication | Crystal structure of 3-methoxycarbonyl-2-(4-methoxyphenyl)-8-oxo-1-azaspiro[4.5]deca-1,6,9-trien-1-ium-1-olate |
| Authors of publication | Martins, Lucimara Julio; de Simoni, Deborah; Aparicio, Ricardo; Coelho, Fernando |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1200 - o1201 |
| a | 6.0916 ± 0.0011 Å |
| b | 8.7713 ± 0.0016 Å |
| c | 15.167 ± 0.003 Å |
| α | 80.255 ± 0.006° |
| β | 81.703 ± 0.006° |
| γ | 80.122 ± 0.006° |
| Cell volume | 781.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240139.cif 2240139.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240139.cif 2240139.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240139.cif 2240139.hkl |
| 125973 | 2014-10-30 | cif/ hkl/ Adding structures of 2240139 via cif-deposit CGI script. |
2240139.cif 2240139.hkl |
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Users of the data should acknowledge the original authors of the
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