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Information card for entry 2214361
Preview
| Coordinates | 2214361.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5- dicarboxylic acid 3-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl) -ethyl] ester 5-methyl ester |
|---|---|
| Chemical name | 3-[2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl] 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| Formula | C26 H23 N3 O8 |
| Calculated formula | C26 H23 N3 O8 |
| SMILES | O=C(OC)C1=C(NC(=C(C1c1cc(N(=O)=O)ccc1)C(=O)OCCN1C(=O)c2ccccc2C1=O)C)C |
| Title of publication | 3-[2-(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)ethyl] 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Sun, Feng-Xia; Chu, Xiao-He; Chen, Xiang-Min |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 6 |
| Pages of publication | o3176 - o3176 |
| a | 7.7713 ± 0.0016 Å |
| b | 16.372 ± 0.003 Å |
| c | 17.945 ± 0.004 Å |
| α | 90° |
| β | 95.43 ± 0.03° |
| γ | 90° |
| Cell volume | 2273 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176787 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21. |
2214361.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2214361.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2214361.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2214361.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2214361.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2214361.cif |
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Users of the data should acknowledge the original authors of the
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