Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507699
Preview
| Coordinates | 1507699.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H20 Br N O2 |
|---|---|
| Calculated formula | C19 H20 Br N O2 |
| SMILES | Brc1c(c(cc2[C@H](CN(Cc12)Cc1ccccc1)C=C)OC)O |
| Title of publication | Enantioselective synthesis of tetrahydroisoquinolines via iridium-catalyzed intramolecular Friedel-Crafts-type allylic alkylation of phenols. |
| Authors of publication | Xu, Qing-Long; Dai, Li-Xin; You, Shu-Li |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2579 - 2581 |
| a | 27.921 ± 0.004 Å |
| b | 7.0957 ± 0.001 Å |
| c | 8.9295 ± 0.0013 Å |
| α | 90° |
| β | 108.305 ± 0.004° |
| γ | 90° |
| Cell volume | 1679.6 ± 0.4 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507699.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507699.cif |
| 113502 | 2014-05-13 | cif/ Updating files of 1507699 Original log message: Adding full bibliography for 1507699.cif. |
1507699.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507699.cif |
| 59796 | 2012-06-13 | cif/ Adding structures of 1507699 via cif-deposit CGI script. |
1507699.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.