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Information card for entry 2233134
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| Coordinates | 2233134.cif |
|---|---|
| Structure factors | 2233134.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2,2'-[3-(2-Nitrophenyl)prop-2-ene-1,1-diyl]bis(3-hydroxycyclohex-2- en-1-one) |
|---|---|
| Formula | C21 H21 N O6 |
| Calculated formula | C21 H21 N O6 |
| SMILES | O=C1CCCC(=C1C(C1=C(O)CCCC1=O)/C=C/c1ccccc1N(=O)=O)O |
| Title of publication | (<i>E</i>)-2,2'-[3-(2-Nitrophenyl)prop-2-ene-1,1-diyl]bis(3-hydroxycyclohex-2-en-1-one) |
| Authors of publication | Cha, Joo Hwan; Kim, Young Hee; Lee, Jae Kyun; Cho, Yong Seo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o245 |
| a | 8.0785 ± 0.0007 Å |
| b | 8.7261 ± 0.0006 Å |
| c | 26.2616 ± 0.0017 Å |
| α | 90° |
| β | 90.829 ± 0.003° |
| γ | 90° |
| Cell volume | 1851.1 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 significantly intense reflections | 0.0452 |
| Weighted residual factors for all reflections included in the refinement | 0.156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181253 (current) | 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 2/23/31. |
2233134.cif 2233134.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. |
2233134.cif 2233134.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233134.cif 2233134.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. | 2233134.cif 2233134.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233134.cif 2233134.hkl |
| 32191 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233134 via cif-deposit CGI script. |
2233134.cif |
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Users of the data should acknowledge the original authors of the
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