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Information card for entry 2019841
Preview
| Coordinates | 2019841.cif |
|---|---|
| Structure factors | 2019841.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-(Pyridin-2-yl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
|---|---|
| Chemical name | <i>N</i>-(Pyridin-2-yl)-<i>exo</i>-norbornene-5,6-dicarboximide |
| Formula | C14 H12 N2 O2 |
| Calculated formula | C14 H12 N2 O2 |
| SMILES | O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1c1ncccc1)C3 |
| Title of publication | Exoconformers ofN-(pyridin-2-yl)- andN-(pyridin-3-yl)norbornene-5,6-dicarboximide crystals |
| Authors of publication | Vazquez-Vuelvas, Oscar F.; Hernández-Madrigal, Julia V.; Pineda-Contreras, Armando; Hernández-Ortega, Simón; Reyes-Martínez, Reyna; Morales-Morales, David |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 8.4147 ± 0.0003 Å |
| b | 9.1827 ± 0.0003 Å |
| c | 15.2673 ± 0.0005 Å |
| α | 87.174 ± 0.003° |
| β | 89.87 ± 0.003° |
| γ | 83.631 ± 0.003° |
| Cell volume | 1170.99 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0648 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019841.cif 2019841.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019841.cif 2019841.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019841.cif 2019841.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019841.cif 2019841.hkl |
| 131294 | 2015-02-07 | cif/ hkl/ Adding structures of 2019841, 2019842 via cif-deposit CGI script. |
2019841.cif 2019841.hkl |
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Users of the data should acknowledge the original authors of the
structural data.