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Information card for entry 8104839
Preview
| Coordinates | 8104839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H18 F N O2 |
|---|---|
| Calculated formula | C20 H18 F N O2 |
| Title of publication | Crystal structure of diethyl 3,9-bis(4-fluorophenyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11]dodecane-1,5-dicarboxylate, C40H36F2N2O4 |
| Authors of publication | Shao, Han-Qiao; Lu, Yuan-Ming; Lin, Qi-Wei; Wang, Yu-Cai; Xie, Yue-Sheng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 2 |
| Pages of publication | 385 - 386 |
| a | 8.0755 ± 0.0007 Å |
| b | 19.7663 ± 0.0019 Å |
| c | 10.1987 ± 0.0009 Å |
| α | 90° |
| β | 95.94 ± 0.002° |
| γ | 90° |
| Cell volume | 1619.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273922 (current) | 2022-03-23 | cif/ Adding structures of 8104839 via cif-deposit CGI script. |
8104839.cif |
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Users of the data should acknowledge the original authors of the
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