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Information card for entry 2241052
Preview
Coordinates | 2241052.cif |
---|---|
Structure factors | 2241052.hkl |
Original IUCr paper | HTML |
Chemical name | (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(4-ethylphenyl)prop-2-en-1-one |
---|---|
Formula | C15 H13 Cl O S |
Calculated formula | C15 H13 Cl O S |
SMILES | C(=O)(/C=C/c1ccc(cc1)CC)c1sc(cc1)Cl |
Title of publication | The crystal structures of six (2<i>E</i>)-3-aryl-1-(5-halogenothiophen-2-yl)prop-2-en-1-ones |
Authors of publication | Naik, Vasant S.; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Smolenski, Victoria A.; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 9 |
Pages of publication | 1093 - 1099 |
a | 6.0154 ± 0.0005 Å |
b | 8.6358 ± 0.0005 Å |
c | 14.0548 ± 0.0009 Å |
α | 74.428 ± 0.005° |
β | 88.225 ± 0.006° |
γ | 70.417 ± 0.006° |
Cell volume | 661.23 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0509 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1186 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241052.cif 2241052.hkl |
153702 | 2015-08-27 | cif/ hkl/ Adding structures of 2241052, 2241053, 2241054, 2241055, 2241056, 2241057 via cif-deposit CGI script. |
2241052.cif 2241052.hkl |
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Users of the data should acknowledge the original authors of the
structural data.