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Information card for entry 7012344
Preview
| Coordinates | 7012344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H27 N3 O3 S |
|---|---|
| Calculated formula | C18 H27 N3 O3 S |
| SMILES | S(=O)(=O)(N1CCN(CC1)[C@@H]1CCCC[C@H]1NC=O)c1ccc(cc1)C |
| Title of publication | Synthesis of C2-symmetric aza- and azaoxa-macrocyclic ligands derived from (1R,2R)-1,2-diaminocyclohexane and their applications in catalysisBased on the presentation given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The Netherlands. |
| Authors of publication | Pulacchini, Sonia; Sibbons, Kevin F.; Shastri, Kirtida; Motevalli, Majid; Watkinson, Michael; Wan, Hayley; Whiting, Andrew; Lightfoot, Andrew P. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 10 |
| Pages of publication | 2043 |
| a | 11.164 ± 0.002 Å |
| b | 11.164 ± 0.002 Å |
| c | 14.91 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1858.3 ± 0.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.2105 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7012344.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012344.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7012344.cif |
| 179827 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/23. |
7012344.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012344.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012344.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012344.cif |
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Users of the data should acknowledge the original authors of the
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