Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553611
Preview
| Coordinates | 1553611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H23 Cl0 N O4 |
|---|---|
| Calculated formula | C31 H23 N O4 |
| SMILES | O1[C@]2(c3c(N(Cc4ccccc4)C2=O)ccc(c3)OC)C(=O)C(=C1c1ccccc1)c1ccccc1 |
| 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 | 9.9046 ± 0.0013 Å |
| b | 10.4946 ± 0.0012 Å |
| c | 23.736 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2467.2 ± 0.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1682 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| 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. |
1553611.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.