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Information card for entry 1506459
Preview
| Coordinates | 1506459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | Cyclo-bis(3-glycolyloxycholate) |
|---|---|
| Formula | C52 H80 O12 |
| Calculated formula | C52 H79 O12 |
| SMILES | C[C@H]1[C@@H]2[C@]3(C)[C@H]([C@H]4[C@H](C[C@@H]3O)[C@]3(C)[C@@H](C[C@H](OC(=O)COC(=O)CC[C@@H](C)[C@@H]5[C@]6(C)[C@H]([C@H]7[C@@H]([C@@]8(C)CC[C@@H](OC(=O)COC(=O)CC1)C[C@H]8C[C@H]7O)C[C@@H]6O)CC5)CC3)C[C@H]4O)CC2 |
| Title of publication | Selective and unusual fluoride ion complexation by a steroidal receptor using OH...F- and CH...F- interactions: a new motif for anion coordination? |
| Authors of publication | Ghosh, Sanjib; Choudhury, Angshuman Roy; Guru Row, Tayur N.; Maitra, Uday |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | 1441 - 1444 |
| a | 11.529 ± 0.01 Å |
| b | 16.683 ± 0.014 Å |
| c | 12.782 ± 0.011 Å |
| α | 90° |
| β | 98.895 ± 0.015° |
| γ | 90° |
| Cell volume | 2429 ± 4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1313 |
| Residual factor for significantly intense reflections | 0.0818 |
| Weighted residual factors for significantly intense reflections | 0.2119 |
| Weighted residual factors for all reflections included in the refinement | 0.2331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506459.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. |
1506459.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506459.cif |
| 50329 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506459 via cif-deposit CGI script. |
1506459.cif |
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