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Information card for entry 2229768
Preview
| Coordinates | 2229768.cif |
|---|---|
| Structure factors | 2229768.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole- 5-carbonitrile |
|---|---|
| Formula | C15 H14 N4 O |
| Calculated formula | C15 H14 N4 O |
| SMILES | O1C(=C(C(c2c1n[nH]c2C)(c1ccccc1)C)C#N)N |
| Title of publication | 6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile |
| Authors of publication | Topno, Nishith Saurav; Kumaravel, Kandhasamy; Kannan, M.; Vasuki, Gnanasambandam; Krishna, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o956 |
| a | 6.682 ± 0.005 Å |
| b | 9.347 ± 0.005 Å |
| c | 11.078 ± 0.005 Å |
| α | 99.213 ± 0.005° |
| β | 102.74 ± 0.005° |
| γ | 97.767 ± 0.005° |
| Cell volume | 655.6 ± 0.7 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 | 0.0955 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1462 |
| Weighted residual factors for all reflections included in the refinement | 0.173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229768.cif 2229768.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229768.cif 2229768.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229768.cif 2229768.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229768.cif 2229768.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229768.cif 2229768.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229768.cif 2229768.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229768.cif 2229768.hkl |
| 19240 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229768 via cif-deposit CGI script. |
2229768.cif |
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Users of the data should acknowledge the original authors of the
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