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Information card for entry 2235874
Preview
| Coordinates | 2235874.cif |
|---|---|
| Structure factors | 2235874.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4- dimethylpyrano[2,3-<i>c</i>]pyrazol-6(1<i>H</i>)-one |
|---|---|
| Formula | C15 H9 Cl2 F3 N2 O2 |
| Calculated formula | C15 H9 Cl2 F3 N2 O2 |
| SMILES | Clc1c(n2nc(c3c(cc(=O)oc23)C)C)c(Cl)cc(c1)C(F)(F)F |
| Title of publication | 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[2,3-<i>c</i>]pyrazol-6(1<i>H</i>)-one |
| Authors of publication | Fun, Hoong-Kun; Loh, Wan-Sin; Sarojini, B. K.; Mohan, B. J.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2350 |
| a | 13.3348 ± 0.0002 Å |
| b | 14.2045 ± 0.0002 Å |
| c | 15.9132 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3014.19 ± 0.08 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
2235874.cif 2235874.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. |
2235874.cif 2235874.hkl |
| 181280 | 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 2/23/58. |
2235874.cif 2235874.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. |
2235874.cif 2235874.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235874.cif 2235874.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. | 2235874.cif 2235874.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235874.cif 2235874.hkl |
| 65949 | 2012-09-06 | cif/ Adding structures of 2235874 via cif-deposit CGI script. |
2235874.cif |
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Users of the data should acknowledge the original authors of the
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