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Information card for entry 4513440
Preview
| Coordinates | 4513440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 N2 O3 |
|---|---|
| Calculated formula | C22 H22 N2 O3 |
| SMILES | C1(=O)[C@@H]([C@@H]2[C@@H]3C(=CCN2c2ccc(cc2)OC)Cc2c(cccc2)N13)OC |
| 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 | 10.202 ± 0.004 Å |
| b | 7.487 ± 0.003 Å |
| c | 11.933 ± 0.005 Å |
| α | 90° |
| β | 100.922 ± 0.007° |
| γ | 90° |
| Cell volume | 895 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0556 |
| Weighted residual factors for all reflections included in the refinement | 0.0618 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| 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. |
4513440.cif |
| 154540 | 2015-09-05 | cif/ Updating files of 4513439, 4513440 Original log message: Adding full bibliography for 4513439--4513440.cif. |
4513440.cif |
| 152479 | 2015-07-24 | cif/ Adding structures of 4513440 via cif-deposit CGI script. |
4513440.cif |
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Users of the data should acknowledge the original authors of the
structural data.