Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241125
Preview
| Coordinates | 2241125.cif |
|---|---|
| Structure factors | 2241125.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (±)-(7<i>RS</i>,8<i>SR</i>)-7-Methyl-1,4-dioxaspiro[4.5]decane-7,8-diol |
|---|---|
| Formula | C9 H16 O4 |
| Calculated formula | C9 H16 O4 |
| SMILES | O1CCOC21C[C@@]([C@H](CC2)O)(C)O.O1CCOC21C[C@]([C@@H](CC2)O)(C)O |
| Title of publication | Crystal structure of (±)-(7<i>RS</i>,8<i>SR</i>)-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-diol |
| Authors of publication | Oishi, Takeshi; Yamamoto, Hiroaki; Sugai, Tomoya; Fukaya, Keisuke; Yamaguchi, Yu; Watanabe, Ami; Sato, Takaaki; Chida, Noritaka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1181 - 1184 |
| a | 7.7403 ± 0.0005 Å |
| b | 18.1498 ± 0.0011 Å |
| c | 6.7335 ± 0.0005 Å |
| α | 90° |
| β | 103.281 ± 0.002° |
| γ | 90° |
| Cell volume | 920.66 ± 0.11 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241125.cif 2241125.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241125.cif 2241125.hkl |
| 158376 | 2015-09-26 | cif/ hkl/ Adding structures of 2241125 via cif-deposit CGI script. |
2241125.cif 2241125.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.