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Information card for entry 8103361
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| Coordinates | 8103361.cif |
|---|---|
| External links | PubChem |
| Formula | C18 H16 Cl2 O4 |
|---|---|
| Calculated formula | C18 H16 Cl2 O4 |
| SMILES | Clc1c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)ccc(Cl)c1 |
| Title of publication | Crystal structure of (E)-3-(2,4-dichlorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one, C18H16Cl2O4 |
| Authors of publication | Jian-Zhang Wu; Xin Jiang; Cheng-Guang Zhao; Xiao-Kun Li; Shu-Lin Yang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 2 |
| Pages of publication | 215 |
| a | 7.2641 ± 0.0009 Å |
| b | 16.3533 ± 0.0019 Å |
| c | 14.6158 ± 0.0017 Å |
| α | 90° |
| β | 102.514 ± 0.002° |
| γ | 90° |
| Cell volume | 1695 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103361.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103361.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103361.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
8103361.cif |
| 62122 | 2012-07-07 | cif/ Adding structures of 8103361 via cif-deposit CGI script. |
8103361.cif |
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Users of the data should acknowledge the original authors of the
structural data.