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Information card for entry 7151578
Preview
| Coordinates | 7151578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H31 Br2 N3 |
|---|---|
| Calculated formula | C13 H31 Br2 N3 |
| SMILES | [Br-].[Br-].N1(CC[NH+]([C@H](C[NH+](C[C@@H]1C(C)C)C)C)C)C |
| Title of publication | Bifurcated, modular syntheses of chiral annulet triazacyclononanes |
| Authors of publication | Argouarch, Gilles; Stones, Graham; Gibson, Colin L.; Kennedy, Alan R.; Sherrington, David C. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 24 |
| Pages of publication | 4408 |
| a | 7.511 ± 0.0002 Å |
| b | 12.0412 ± 0.0005 Å |
| c | 19.598 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1772.47 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151578.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. |
7151578.cif |
| 180301 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/15. |
7151578.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7151578.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151578.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151578.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151578.cif |
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Users of the data should acknowledge the original authors of the
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