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Information card for entry 2229390
Preview
| Coordinates | 2229390.cif |
|---|---|
| Structure factors | 2229390.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (5<i>S</i>)-3-Chloro-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5- methylcyclohexyloxy]-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one |
|---|---|
| Formula | C20 H32 Cl N O3 |
| Calculated formula | C20 H32 Cl N O3 |
| SMILES | ClC1=C([C@@H](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)OC1=O)N1CCC(CC1)C |
| Title of publication | (5<i>S</i>)-3-Chloro-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one |
| Authors of publication | Wang, Xiao-Mei; Fu, Jian-Hua; Cai, Song-Liang; Wang, Zhao-Yang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o656 |
| a | 9.187 ± 0.005 Å |
| b | 9.248 ± 0.005 Å |
| c | 24.987 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2122.9 ± 1.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2229390.cif 2229390.hkl |
| 181214 | 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 2/22/93. |
2229390.cif 2229390.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. |
2229390.cif 2229390.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229390.cif 2229390.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. | 2229390.cif 2229390.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229390.cif 2229390.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229390.cif 2229390.hkl |
| 17442 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229390 via cif-deposit CGI script. |
2229390.cif |
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Users of the data should acknowledge the original authors of the
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