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Information card for entry 1502211
Preview
| Coordinates | 1502211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cyclobis[7-O-(4-pentenoyl)chenodeoxycholate] chloroform-acetone solvate |
|---|---|
| Formula | C59.95 H91.375 Cl1.575 O8.475 |
| Calculated formula | C59.95 H91.375 Cl1.575 O8.475 |
| SMILES | C1C[C@@H]2C[C@H]3C[C@H]([C@@H]4[C@@H]([C@@]13C)CC[C@]1([C@H]4CC[C@@H]1[C@H](C)CCC(=O)O[C@@H]1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3CC[C@]3([C@H]1CC[C@@H]3[C@H](C)CCC(=O)O2)C)OC(=O)CCC=C)C)C)OC(=O)CCC=C.C(Cl)(Cl)Cl.O=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 | 18.3457 ± 0.0009 Å |
| b | 24.3333 ± 0.0012 Å |
| c | 24.9713 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11147.5 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.1299 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1637 |
| Goodness-of-fit parameter for significantly intense reflections | 1.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1502211.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502211.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502211.cif |
| 35520 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502211 via cif-deposit CGI script. |
1502211.cif |
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