Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4513439
Preview
| Coordinates | 4513439.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H47 N4 O7 |
|---|---|
| Calculated formula | C54 H47 N4 O7 |
| SMILES | C1(=O)[C@@H]([C@@H]2[C@H]3[C@@H]([C@]4(C[C@@]5([C@@]6([C@@H]7[C@@H]([C@H](C(=O)N7c7ccccc7C6)Oc6ccccc6)N5c5ccc(cc5)OC)O4)C)N2c2ccc(cc2)OC)Cc2c(cccc2)N13)Oc1ccccc1 |
| Title of publication | Gold-Catalyzed Reactivity Reversal of Indolizidinone-Tethered β-Amino Allenes Controlled by the Stereochemistry |
| Authors of publication | Alcaide, Benito; Almendros, Pedro; Fernández, Israel; Martín-Montero, Raúl; Martínez-Peña, Francisco; Ruiz, M. Pilar; Torres, M. Rosario |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 4842 |
| a | 12.3766 ± 0.0018 Å |
| b | 16.424 ± 0.002 Å |
| c | 28.578 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5809.1 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1916 |
| Residual factor for significantly intense reflections | 0.082 |
| Weighted residual factors for significantly intense reflections | 0.1624 |
| Weighted residual factors for all reflections included in the refinement | 0.1748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| 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. |
4513439.cif |
| 154540 | 2015-09-05 | cif/ Updating files of 4513439, 4513440 Original log message: Adding full bibliography for 4513439--4513440.cif. |
4513439.cif |
| 152478 | 2015-07-24 | cif/ Adding structures of 4513439 via cif-deposit CGI script. |
4513439.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.