Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240316
Preview
| Coordinates | 2240316.cif |
|---|---|
| Structure factors | 2240316.hkl |
| Original IUCr paper | HTML |
| Chemical name | (±)-(4<i>RS</i>,5<i>RS</i>,7<i>SR</i>)-4-[(1<i>RS</i>,2<i>RS</i>,3<i>RS</i>,6<i>RS</i>)-3-Benzoyloxy-2-(2-hydroxyethyl)-6-methoxymethoxy-2-methylcyclohexyl]-8,10,10-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-8-en-7-yl benzoate benzene monosolvate |
|---|---|
| Formula | C42 H50 O10 |
| Calculated formula | C42 H50 O10 |
| SMILES | O1C(=O)O[C@@H]([C@@]21C[C@@H](C(=CC2(C)C)C)OC(=O)c1ccccc1)[C@@H]1[C@]([C@@H](CC[C@H]1OCOC)OC(=O)c1ccccc1)(CCO)C.c1ccccc1.O1C(=O)O[C@H]([C@]21C[C@H](C(=CC2(C)C)C)OC(=O)c1ccccc1)[C@H]1[C@@]([C@H](CC[C@@H]1OCOC)OC(=O)c1ccccc1)(CCO)C.c1ccccc1 |
| Title of publication | Crystal structure of (±)-(4<i>RS</i>,5<i>RS</i>,7<i>SR</i>)-4-[(1<i>RS</i>,2<i>RS</i>,3<i>RS</i>,6<i>RS</i>)-3-benzoyloxy-2-(2-hydroxyethyl)-6-methoxymethoxy-2-methylcyclohexyl]-8,10,10-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-8-en-7-yl benzoate benzene monosolvate |
| Authors of publication | Oishi, Takeshi; Yamaguchi, Yuu; Fukaya, Keisuke; Sugai, Tomoya; Watanabe, Ami; Sato, Takaaki; Chida, Noritaka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 8 - 11 |
| a | 9.6397 ± 0.0006 Å |
| b | 13.6008 ± 0.0008 Å |
| c | 15.0461 ± 0.001 Å |
| α | 83.6966 ± 0.0019° |
| β | 77.488 ± 0.002° |
| γ | 77.9768 ± 0.0018° |
| Cell volume | 1879.2 ± 0.2 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.932 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240316.cif 2240316.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240316.cif 2240316.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240316.cif 2240316.hkl |
| 128748 | 2014-12-14 | cif/ hkl/ Adding structures of 2240316 via cif-deposit CGI script. |
2240316.cif 2240316.hkl |
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.