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Information card for entry 1563943
Preview
| Coordinates | 1563943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H18 O2 |
|---|---|
| Calculated formula | C13 H18 O2 |
| SMILES | O[C@H]1[C@@]([C@](C1)(c1ccccc1)C)(C)CO |
| Title of publication | Catalytic Enantioselective Synthesis of Benzocyclobutenols and Cyclobutanols via A Sequential Reduction/C-H Functionalization |
| Authors of publication | Chen, Jun; Shi, Zhan; Li, Chunyu; Lu, Ping |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 6.5336 ± 0.0002 Å |
| b | 7.004 ± 0.0002 Å |
| c | 25.2509 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1155.51 ± 0.06 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267260 (current) | 2021-07-06 | cif/ Adding structures of 1563942, 1563943, 1563944, 1563945 via cif-deposit CGI script. |
1563943.cif |
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Users of the data should acknowledge the original authors of the
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