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Information card for entry 4036468
Preview
| Coordinates | 4036468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 O2 S |
|---|---|
| Calculated formula | C16 H16 O2 S |
| SMILES | S1(=O)C(C(O)(c2ccccc2)c2ccccc2)CC1 |
| Title of publication | Regio- and Stereoselective Synthesis of Sulfur-Bearing Four-Membered Heterocycles: Direct Access to 2,4-Disubstituted Thietane 1-Oxides. |
| Authors of publication | Degennaro, Leonardo; Carroccia, Laura; Parisi, Giovanna; Zenzola, Marina; Romanazzi, Giuseppe; Fanelli, Flavio; Pisano, Luisa; Luisi, Renzo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12201 - 12211 |
| a | 16.029 ± 0.0013 Å |
| b | 16.027 ± 0.005 Å |
| c | 21.723 ± 0.006 Å |
| α | 90° |
| β | 90.705 ± 0.011° |
| γ | 90° |
| Cell volume | 5580 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.2234 |
| Residual factor for significantly intense reflections | 0.1249 |
| Weighted residual factors for significantly intense reflections | 0.3155 |
| Weighted residual factors for all reflections included in the refinement | 0.4009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036468.cif |
| 251896 | 2020-05-08 | cif/4 Fixing Z values and formulae |
4036468.cif |
| 234734 | 2019-11-23 | cif/ Adding structures of 4036468 via cif-deposit CGI script. |
4036468.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.