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Information card for entry 1506695
Preview
| Coordinates | 1506695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (3aS,5R,6S,6aS)-5-(tert-butyldimethylsilyloxy)-6- (trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen- 2-yl trifluoromethanesulfonate |
|---|---|
| Formula | C35 H41 F3 O5 S Si |
| Calculated formula | C35 H41 F3 O5 S Si |
| SMILES | [Si](O[C@@H]1C[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)(C)(C)C(C)(C)C |
| Title of publication | Access to isocarbacyclin derivatives via substrate-controlled enolate formation: total synthesis of 15-deoxy-16-(m-tolyl)- 17,18,19,20-tetranorisocarbacyclin |
| Authors of publication | Sheddan, Neil A.; Mulzer, Johann |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 23 |
| Pages of publication | 5115 - 5118 |
| a | 10.605 ± 0.002 Å |
| b | 15 ± 0.003 Å |
| c | 21.184 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3369.8 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
1506695.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. |
1506695.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1506695.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506695.cif |
| 50512 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506695 via cif-deposit CGI script. |
1506695.cif |
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Users of the data should acknowledge the original authors of the
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