Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506458
Preview
| Coordinates | 1506458.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]1CCC(=O)OCC(=O)O[C@@H]2CC[C@@]3([C@@H]4[C@H]([C@H]5[C@@]([C@H](C4)O)(C)[C@@H]([C@@H](CCC(=O)OCC(=O)O[C@H]4C[C@H]6C[C@H]([C@H]7[C@@H]8CC[C@H]1[C@]8([C@H](C[C@@H]7[C@]6(CC4)C)O)C)O)C)CC5)[C@H](O)C[C@@H]3C2)C |
| 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 | 7.574 ± 0.006 Å |
| b | 27.38 ± 0.02 Å |
| c | 15.555 ± 0.014 Å |
| α | 90° |
| β | 104.028 ± 0.014° |
| γ | 90° |
| Cell volume | 3130 ± 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.2081 |
| Weighted residual factors for all reflections included in the refinement | 0.2198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| 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. |
1506458.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. |
1506458.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506458.cif |
| 50328 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506458 via cif-deposit CGI script. |
1506458.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.