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Information card for entry 2235641
Preview
| Coordinates | 2235641.cif |
|---|---|
| Structure factors | 2235641.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 5-Chloro-3,6-dimethyl-1-phenyl-1<i>H</i>,4<i>H</i>- pyrano[2,3-<i>c</i>]pyrazol-4-one |
|---|---|
| Formula | C14 H11 Cl N2 O2 |
| Calculated formula | C14 H11 Cl N2 O2 |
| SMILES | Clc1c(oc2n(nc(c2c1=O)C)c1ccccc1)C |
| Title of publication | 5-Chloro-3,6-dimethyl-1-phenyl-1<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazol-4-one |
| Authors of publication | Asiri, Abdullah M.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2257 |
| a | 11.8864 ± 0.0004 Å |
| b | 13.6276 ± 0.0005 Å |
| c | 31.0273 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5025.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235641.cif 2235641.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235641.cif 2235641.hkl |
| 181278 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/56. |
2235641.cif 2235641.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235641.cif 2235641.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235641.cif 2235641.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. | 2235641.cif 2235641.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235641.cif 2235641.hkl |
| 64114 | 2012-08-11 | cif/ Adding structures of 2235641 via cif-deposit CGI script. |
2235641.cif |
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Users of the data should acknowledge the original authors of the
structural data.