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Information card for entry 4339519
Preview
| Coordinates | 4339519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H29 Cl3 N4 O Ti |
|---|---|
| Calculated formula | C21 H29 Cl3 N4 O Ti |
| SMILES | [Ti]12(Cl)(Cl)(Cl)O[C@@H](C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)C1=CC[C@H]2C[C@@H]1C2(C)C |
| Title of publication | Highly diastereoselective nucleophilic addition to myrtenal. Straightforward synthesis of an enantiopure scorpionate ligand. |
| Authors of publication | Otero, Antonio; Fernandez-Baeza, Juan; Antiñolo, Antonio; Tejeda, Juan; Lara-Sanchez, Agustín; Sanchez-Barba, Luis F; Sanchez-Molina, Margarita; Franco, Sonia; López-Solera, Maria I; Rodríguez, Ana M |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 21 |
| Pages of publication | 8475 - 8477 |
| a | 10.667 ± 0.0016 Å |
| b | 13.303 ± 0.002 Å |
| c | 17.08 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2423.7 ± 0.7 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179498 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/95. |
4339519.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4339519.cif |
| 117359 | 2014-06-14 | cif/ Adding structures of 4339518, 4339519 via cif-deposit CGI script. |
4339519.cif |
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Users of the data should acknowledge the original authors of the
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