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Information card for entry 2229627
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| Coordinates | 2229627.cif |
|---|---|
| Structure factors | 2229627.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-3-{4-[(1<i>H</i>-1,3-Benzimidazol-2-yl)methoxy]-3-ethoxyphenyl}- 1-(4-bromophenyl)prop-2-en-1-one monohydrate |
|---|---|
| Formula | C25 H23 Br N2 O4 |
| Calculated formula | C25 H23 Br N2 O4 |
| Title of publication | (2<i>E</i>)-3-{4-[(1<i>H</i>-1,3-Benzimidazol-2-yl)methoxy]-3-ethoxyphenyl}-1-(4-bromophenyl)prop-2-en-1-one monohydrate |
| Authors of publication | Jasinski, Jerry P.; Miller, William M.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o834 - o835 |
| a | 13.8406 ± 0.0012 Å |
| b | 16.5192 ± 0.0008 Å |
| c | 19.4719 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4452 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1269 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (current) | 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 2/22/96. |
2229627.cif 2229627.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. |
2229627.cif 2229627.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229627.cif 2229627.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. | 2229627.cif 2229627.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229627.cif 2229627.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229627.cif 2229627.hkl |
| 19086 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229627 via cif-deposit CGI script. |
2229627.cif |
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Users of the data should acknowledge the original authors of the
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