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Information card for entry 2229165
Preview
| Coordinates | 2229165.cif |
|---|---|
| Structure factors | 2229165.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C15 H12 Br N O2 |
| Calculated formula | C15 H12 Br N O2 |
| SMILES | Brc1cc(/C=C/C(=O)c2ncccc2)ccc1OC |
| Title of publication | (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one |
| Authors of publication | Jasinski, Jerry P.; Butcher, Ray J.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o352 - o353 |
| a | 26.3402 ± 0.0013 Å |
| b | 3.8906 ± 0.0002 Å |
| c | 27.5826 ± 0.0017 Å |
| α | 90° |
| β | 113.892 ± 0.005° |
| γ | 90° |
| Cell volume | 2584.4 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229165.cif 2229165.hkl |
| 181212 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/91. |
2229165.cif 2229165.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229165.cif 2229165.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229165.cif 2229165.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. | 2229165.cif 2229165.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229165.cif 2229165.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229165.cif 2229165.hkl |
| 12218 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229165 via cif-deposit CGI script. |
2229165.cif |
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Users of the data should acknowledge the original authors of the
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