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Information card for entry 7248313
Preview
| Coordinates | 7248313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H24 O4 S |
|---|---|
| Calculated formula | C12 H24 O4 S |
| SMILES | S(=O)(=O)(C(C)(C)C)C1COC(OC1)C(C)(C)C |
| Title of publication | Stereoelectronic interactions are too weak to explain the molecular conformation in solid state of <i>cis</i>-2-<i>tert</i>-butyl-5-(<i>tert</i>-butylsulfonyl)-1,3-dioxane. |
| Authors of publication | Soto-Suárez, Fátima M; Rojo-Portillo, Tania; Huerta, Eduardo H.; Aguilera-Cruz, Alejandro; Tapia-Bárcenas, Alberto; Contreras-Cruz, David Atahualpa; Toscano, Rubén A; Quiróz-García, Beatriz; Rojas-Aguilar, Aaron; Cortés-Guzmán, Fernando; Bacsa, John; Ramírez-Gualito, Karla; Barquera-Lozada, José Enrique; Cuevas, Gabriel |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 13 |
| Pages of publication | 10021 - 10028 |
| a | 22.8417 ± 0.0004 Å |
| b | 5.94667 ± 0.00013 Å |
| c | 10.39189 ± 0.00016 Å |
| α | 90° |
| β | 96.6449 ± 0.0016° |
| γ | 90° |
| Cell volume | 1402.07 ± 0.05 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.0374 |
| Weighted residual factors for all reflections included in the refinement | 0.0405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0177 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298703 (current) | 2025-04-03 | cif/7: Fixing Z values and formulae |
7248313.cif |
| 291064 | 2024-04-05 | cif/ Updating files of 7248313 Original log message: Adding full bibliography for 7248313.cif. |
7248313.cif |
| 290506 | 2024-03-15 | cif/ Adding structures of 7248313 via cif-deposit CGI script. |
7248313.cif |
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Users of the data should acknowledge the original authors of the
structural data.