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Information card for entry 4027155
Preview
| Coordinates | 4027155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H24 O8 |
|---|---|
| Calculated formula | C18 H24 O8 |
| SMILES | O1C(O[C@H]2[C@@H]1C1=C(OC2)CC[C@@]2(O1)OC[C@H]1OC(O[C@H]1C2=O)(C)C)(C)C |
| Title of publication | Discovery of a Phosphine-Mediated Cycloisomerization of Alkynyl Hemiketals: Access to Spiroketals and Dihydropyrazoles via Tandem Reactions |
| Authors of publication | Jaideep Saha; Chris Lorenc; Bikash Surana; Mark W. Peczuh |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 3846 - 3858 |
| a | 10.15 ± 0.006 Å |
| b | 13.718 ± 0.008 Å |
| c | 26.178 ± 0.015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3645 ± 4 Å3 |
| Cell temperature | 223.1 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.1871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4027155.cif |
| 81223 | 2013-04-14 | cif/ Adding structures of 4027155 via cif-deposit CGI script. |
4027155.cif |
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Users of the data should acknowledge the original authors of the
structural data.