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Information card for entry 2227578
Preview
| Coordinates | 2227578.cif |
|---|---|
| Structure factors | 2227578.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-(2,5-Dimethylfuran-3-yl)-1<i>H</i>-pyrazol-5-ol–ethyl 3-(propan-2-ylidene)carbazate (1/1) |
|---|---|
| Formula | C15 H22 N4 O4 |
| Calculated formula | C15 H22 N4 O4 |
| SMILES | o1c(cc(c2[nH]nc(O)c2)c1C)C.O(CC)C(=O)NN=C(C)C |
| Title of publication | 3-(2,5-Dimethylfuran-3-yl)-1<i>H</i>-pyrazol-5-ol–ethyl 3-(propan-2-ylidene)carbazate (1/1) |
| Authors of publication | Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o3020 - o3021 |
| a | 8.6988 ± 0.0017 Å |
| b | 9.483 ± 0.0019 Å |
| c | 11.837 ± 0.004 Å |
| α | 107.293 ± 0.004° |
| β | 100.354 ± 0.005° |
| γ | 108.346 ± 0.003° |
| Cell volume | 843.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 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. |
2227578.cif 2227578.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227578.cif 2227578.hkl |
| 181196 | 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 2/22/75. |
2227578.cif 2227578.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. |
2227578.cif 2227578.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227578.cif 2227578.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. | 2227578.cif 2227578.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227578.cif 2227578.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227578.cif 2227578.hkl |
| 4615 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227578 via cif-deposit CGI script. |
2227578.cif |
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Users of the data should acknowledge the original authors of the
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