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Information card for entry 1516229
Preview
| Coordinates | 1516229.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H91 Cl O9.5 |
|---|---|
| Calculated formula | C56 H84 O8 |
| SMILES | O1[C@@H]2CC[C@]3([C@@H](C2)C[C@H]2OC(=O)CC/C=C\CCC(=O)O[C@@H]4C[C@@H]5C[C@H](OC(=O)CC[C@H]([C@@H]6[C@]7(CC[C@H]3[C@@H]2[C@@H]7CC6)C)C)CC[C@@]5([C@@H]2[C@@H]4[C@H]3[C@](CC2)([C@H](CC3)[C@@H](CCC1=O)C)C)C)C |
| Title of publication | Bile Acid-Based Cage Compounds with Lipophilic Outer Shells and Inner Cavities |
| Authors of publication | Bai, Xinyan; Barnes, Charles; Pascal, Jr, Robert A.; Chen, Xueyi; Dias, Jerry Ray |
| Journal of publication | Organic Letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3064 - 3067 |
| a | 15.09 ± 0.004 Å |
| b | 15.095 ± 0.007 Å |
| c | 15.132 ± 0.004 Å |
| α | 96.611 ± 0.004° |
| β | 116.223 ± 0.003° |
| γ | 108.05 ± 0.004° |
| Cell volume | 2808.6 ± 1.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0889 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.2006 |
| Weighted residual factors for all reflections included in the refinement | 0.2132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 1502210 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210336 (current) | 2018-09-02 | cif/1/ Updating bibliography in entries 1502210, 1516229. Marking entry 1516229 as a duplicate of entry 1502210. |
1516229.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516229.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1516229.cif |
| 114308 | 2014-05-23 | cif/ Adding structures of 1516229 via cif-deposit CGI script. |
1516229.cif |
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Users of the data should acknowledge the original authors of the
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