Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033209
Preview
| Coordinates | 4033209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H31 Cl N2 O3 |
|---|---|
| Calculated formula | C36 H31 Cl N2 O3 |
| SMILES | c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@@H](C(=O)OCC)C[C@@H](c1ccccc1)c1c2n(C)c2c1cccc2.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@H](C(=O)OCC)C[C@H](c1ccccc1)c1c2n(C)c2c1cccc2 |
| Title of publication | TfOH-Catalyzed One-Pot Domino Reaction for Diastereoselective Synthesis of Polysubstituted Tetrahydrospiro[carbazole-1,3'-indoline]s. |
| Authors of publication | Yang, Ren-Yin; Sun, Jing; Tao, Yao; Sun, Qiu; Yan, Chao-Guo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 24 |
| Pages of publication | 13277 - 13287 |
| a | 10.3202 ± 0.0013 Å |
| b | 15.352 ± 0.0019 Å |
| c | 20.375 ± 0.003 Å |
| α | 69.201 ± 0.004° |
| β | 81.721 ± 0.004° |
| γ | 89.922 ± 0.004° |
| Cell volume | 2982 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2269 |
| Residual factor for significantly intense reflections | 0.0832 |
| Weighted residual factors for significantly intense reflections | 0.1627 |
| Weighted residual factors for all reflections included in the refinement | 0.2106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204807 (current) | 2018-01-06 | cif/ Updating files of 4033209, 4033210, 4033211, 4033212, 4033213, 4033214, 4033215, 4033216, 4033217, 4033218, 4033219, 4033220, 4033221 Original log message: Adding full bibliography for 4033209--4033221.cif. |
4033209.cif |
| 203649 | 2017-11-28 | cif/ Adding structures of 4033209, 4033210, 4033211, 4033212, 4033213, 4033214, 4033215, 4033216, 4033217, 4033218, 4033219, 4033220, 4033221 via cif-deposit CGI script. |
4033209.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.