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Information card for entry 1553612
Preview
| Coordinates | 1553612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H21 N O3 |
|---|---|
| Calculated formula | C30 H21 N O3 |
| SMILES | N1(c2c(C3(OC(=O)C(=C3c3ccccc3)c3ccccc3)C1=O)cccc2)Cc1ccccc1 |
| Title of publication | Organocatalytic C‒C bond activation of cyclopropenones for ring-opening formal [3 + 2] cycloaddition with isatins |
| Authors of publication | Xu, Junyu; Cao, Jing; Fang, Chao; Lu, Tao; Du, Ding |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | 560 |
| a | 9.263 ± 0.0019 Å |
| b | 16.211 ± 0.003 Å |
| c | 15.413 ± 0.003 Å |
| α | 90° |
| β | 91.21 ± 0.03° |
| γ | 90° |
| Cell volume | 2313.9 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.144 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.155 |
| Weighted residual factors for all reflections included in the refinement | 0.1945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235205 (current) | 2019-11-23 | cif/ Adding structures of 1553611, 1553612 via cif-deposit CGI script. |
1553612.cif |
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Users of the data should acknowledge the original authors of the
structural data.