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Information card for entry 7117833
Preview
| Coordinates | 7117833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H33 N2 O1.5 |
|---|---|
| Calculated formula | C28 H32 N2 O1.5 |
| SMILES | CC(C)c1cccc(c1/N=C\1C(c2ccccc2)(N(c2c1ccc(C)c2)C)O)C(C)C.O |
| Title of publication | 3-Aza pi-allyl palladium derived from imino migration in palladium-carbene: MCRs toward multiple substituted indole skeleton |
| Authors of publication | Qiang Dai; Yan Jiang; Songjin Guo; Jin-Tao Yu; Jiang Cheng |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 14781 |
| a | 25.482 ± 0.004 Å |
| b | 11.2723 ± 0.0017 Å |
| c | 21.767 ± 0.003 Å |
| α | 90° |
| β | 124.839 ± 0.003° |
| γ | 90° |
| Cell volume | 5131.7 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1012 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.2081 |
| Weighted residual factors for all reflections included in the refinement | 0.2397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7117833.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7117833.cif |
| 176428 | 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. |
7117833.cif |
| 158280 | 2015-09-24 | cif/ Adding structures of 7117833, 7117834 via cif-deposit CGI script. |
7117833.cif |
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Users of the data should acknowledge the original authors of the
structural data.