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Information card for entry 2233246
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| Coordinates | 2233246.cif |
|---|---|
| Structure factors | 2233246.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>Z</i>)-Methyl 3-(2,4-dichlorophenyl)-3-hydroxyacrylate |
|---|---|
| Formula | C10 H8 Cl2 O3 |
| Calculated formula | C10 H8 Cl2 O3 |
| SMILES | c1(c(cc(cc1)Cl)Cl)/C(=C/C(=O)OC)O |
| Title of publication | (<i>Z</i>)-Methyl 3-(2,4-dichlorophenyl)-3-hydroxyacrylate |
| Authors of publication | Xu, Le-Xing; Bai, Xiao-Guang; Wang, Ju-Xian; Wang, Yu-Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o4 |
| a | 15.889 ± 0.003 Å |
| b | 3.8242 ± 0.0008 Å |
| c | 18.204 ± 0.004 Å |
| α | 90° |
| β | 108.18 ± 0.03° |
| γ | 90° |
| Cell volume | 1050.9 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2233246.cif 2233246.hkl |
| 181254 | 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 2/23/32. |
2233246.cif 2233246.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. |
2233246.cif 2233246.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233246.cif 2233246.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. | 2233246.cif 2233246.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233246.cif 2233246.hkl |
| 32307 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233246 via cif-deposit CGI script. |
2233246.cif |
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Users of the data should acknowledge the original authors of the
structural data.