Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027606
Preview
| Coordinates | 4027606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C29 H21 N |
|---|---|
| Calculated formula | C29 H21 N |
| SMILES | c12ccccc1c1c(c(c3c(c1n2C)cccc3)c1ccccc1)c1ccccc1 |
| Title of publication | Palladium(II)-Catalyzed Tandem Cyclization/C-H Functionalization of Alkynes for the Synthesis of Functionalized Indoles |
| Authors of publication | Xiao-Feng Xia; Ning Wang; Lu-Lu Zhang; Xian-Rong Song; Xue-Yuan Liu; Yong-Min Liang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 9163 - 9170 |
| a | 9.689 ± 0.006 Å |
| b | 10.771 ± 0.007 Å |
| c | 10.909 ± 0.007 Å |
| α | 83.523 ± 0.006° |
| β | 72.003 ± 0.006° |
| γ | 72.64 ± 0.006° |
| Cell volume | 1033.2 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0918 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027606.cif |
| 178455 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76. |
4027606.cif |
| 81691 | 2013-04-16 | cif/ Adding structures of 4027606 via cif-deposit CGI script. |
4027606.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.