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Information card for entry 7235000
Preview
| Coordinates | 7235000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5a |
|---|---|
| Formula | C20 H14 N4 O |
| Calculated formula | C20 H14 N4 O |
| Title of publication | Impact of an aryl bulky group on a one-pot reaction of aldehyde with malononitrile and N-substituted 2-cyanoacetamide |
| Authors of publication | Vala, Ruturajsinh M.; Patel, Divyang M.; Sharma, Mayank G.; Patel, Hitendra M. |
| Journal of publication | RSC Advances |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 49 |
| Pages of publication | 28886 |
| a | 9.5352 ± 0.0004 Å |
| b | 16.8113 ± 0.0008 Å |
| c | 11.9674 ± 0.0005 Å |
| α | 90° |
| β | 112.758 ± 0.0013° |
| γ | 90° |
| Cell volume | 1769.01 ± 0.14 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.2503 |
| Weighted residual factors for all reflections included in the refinement | 0.2551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7235000.cif |
| 223462 | 2019-11-07 | cif/ Adding structures of 7234999, 7235000 via cif-deposit CGI script. |
7235000.cif |
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Users of the data should acknowledge the original authors of the
structural data.