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Information card for entry 2240926
Preview
| Coordinates | 2240926.cif |
|---|---|
| Structure factors | 2240926.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Cyano-<i>N</i>-(furan-2-ylmethyl)-3-(3-nitrophenyl)propanamide |
|---|---|
| Formula | C15 H11 N3 O4 |
| Calculated formula | C15 H11 N3 O4 |
| SMILES | c1c(cccc1/C=C(/C(=O)NCc1ccco1)C#N)N(=O)=O |
| Title of publication | Crystal structure of 2-cyano-<i>N</i>-(furan-2-ylmethyl)-3-(3-nitrophenyl)propanamide |
| Authors of publication | Subhadramma, Shivanna; Siddaraju, Budanur Papaiah; Chandra, Naveen; Saravanan, Janardhanan; Gayathri, Dasararaju |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o568 - o569 |
| a | 7.4358 ± 0.0003 Å |
| b | 9.4165 ± 0.0005 Å |
| c | 10.3934 ± 0.0005 Å |
| α | 90.938 ± 0.002° |
| β | 96.91 ± 0.002° |
| γ | 105.872 ± 0.002° |
| Cell volume | 693.98 ± 0.06 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240926.cif 2240926.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240926.cif 2240926.hkl |
| 152113 | 2015-07-16 | cif/ hkl/ Adding structures of 2240926 via cif-deposit CGI script. |
2240926.cif 2240926.hkl |
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Users of the data should acknowledge the original authors of the
structural data.