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Information card for entry 7121400
Preview
| Coordinates | 7121400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 Br F3 O4 |
|---|---|
| Calculated formula | C23 H20 Br F3 O4 |
| Title of publication | Catalyst-controlled diastereoselectivity reversal in the formation of dihydropyrans. |
| Authors of publication | Kano, Taichi; Maruyama, Hiroki; Homma, Chihiro; Maruoka, Keiji |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 28 |
| Pages of publication | 3496 - 3499 |
| a | 12.6188 ± 0.0004 Å |
| b | 5.81849 ± 0.00017 Å |
| c | 15.3547 ± 0.0004 Å |
| α | 90° |
| β | 104.358 ± 0.0018° |
| γ | 90° |
| Cell volume | 1092.17 ± 0.06 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.827 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121400.cif |
| 227983 | 2019-11-17 | cif/ Updating files of 7121400 Original log message: Adding full bibliography for 7121400.cif. |
7121400.cif |
| 206990 | 2018-03-17 | cif/ Adding structures of 7121400 via cif-deposit CGI script. |
7121400.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.