Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4124617
Preview
| Coordinates | 4124617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H16 N2 |
|---|---|
| Calculated formula | C21 H16 N2 |
| SMILES | N#C[C@]1(c2ccccc2N[C@@H]1c1ccccc1)c1ccccc1.N#C[C@@]1(c2ccccc2N[C@H]1c1ccccc1)c1ccccc1 |
| Title of publication | Cation-Controlled Enantioselective and Diastereoselective Synthesis of Indolines: An Autoinductive Phase-Transfer Initiated 5-endo-trig Process. |
| Authors of publication | Sharma, Krishna; Wolstenhulme, Jamie R.; Painter, Phillip P.; Yeo, David; Grande-Carmona, Francisca; Johnston, Craig P.; Tantillo, Dean J.; Smith, Martin D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 41 |
| Pages of publication | 13414 - 13424 |
| a | 7.9846 ± 0.0002 Å |
| b | 9.7916 ± 0.0002 Å |
| c | 10.3173 ± 0.0002 Å |
| α | 94.732 ± 0.0011° |
| β | 106.024 ± 0.0011° |
| γ | 91.1402 ± 0.001° |
| Cell volume | 771.88 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections | 0.1083 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9157 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124617.cif |
| 170068 | 2015-11-06 | cif/ Updating files of 4124616, 4124617, 4124618, 4124619 Original log message: Adding full bibliography for 4124616--4124619.cif. |
4124617.cif |
| 160580 | 2015-10-07 | cif/ Adding structures of 4124616, 4124617, 4124618, 4124619 via cif-deposit CGI script. |
4124617.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.