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Information card for entry 4030769
Preview
| Coordinates | 4030769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H76 O3 P2 Pd |
|---|---|
| Calculated formula | C40 H76 O3 P2 Pd |
| SMILES | [Pd]1(OO1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.O(CC)CC |
| Title of publication | Stereoselective synthesis of the diazonamide a macrocyclic core. |
| Authors of publication | Mutule, Ilga; Joo, Beomjun; Medne, Zane; Kalnins, Toms; Vedejs, Edwin; Suna, Edgars |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 6 |
| Pages of publication | 3058 - 3066 |
| a | 10.6143 ± 0.0001 Å |
| b | 29.5816 ± 0.0004 Å |
| c | 13.6374 ± 0.0002 Å |
| α | 90° |
| β | 98.3194 ± 0.0007° |
| γ | 90° |
| Cell volume | 4236.92 ± 0.09 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.097 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections | 0.281 |
| Weighted residual factors for significantly intense reflections | 0.194 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections | 1.389 |
| Goodness-of-fit parameter for significantly intense reflections | 1.582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.528 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4030769.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4030769.cif |
| 134829 | 2015-04-04 | cif/ Updating files of 4030769 Original log message: Adding full bibliography for 4030769.cif. |
4030769.cif |
| 133226 | 2015-03-06 | cif/ Adding structures of 4030769 via cif-deposit CGI script. |
4030769.cif |
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Users of the data should acknowledge the original authors of the
structural data.