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Information card for entry 7213465
Preview
| Coordinates | 7213465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 N3 |
|---|---|
| Calculated formula | C20 H15 N3 |
| SMILES | n1c(nc2c(c1Nc1ccccc1)cccc2)c1ccccc1 |
| Title of publication | The oxidative rearrangement of furan-2-carboximidamides: preparation and properties of 2-acylaminofurans |
| Authors of publication | Bobošíková, Mária; Clegg, William; Coles, Simon J.; Dandárová, Miloslava; Hursthouse, Michael B.; Kiss, Tibor; Krutošíková, Alžbeta; Liptaj, Tibor; Prónayová, Nad’a; Ramsden, Christopher A. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 7 |
| Pages of publication | 680 |
| a | 25.908 ± 0.005 Å |
| b | 10.067 ± 0.002 Å |
| c | 11.851 ± 0.002 Å |
| α | 90° |
| β | 103.36 ± 0.03° |
| γ | 90° |
| Cell volume | 3007.3 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213465.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7213465.cif |
| 180465 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/34. |
7213465.cif |
| 96302 | 2014-01-29 | cif/ Adding structures of 7213464, 7213465 via cif-deposit CGI script. |
7213465.cif |
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Users of the data should acknowledge the original authors of the
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