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Information card for entry 7222300
Preview
| Coordinates | 7222300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H27 Cl N4 O |
|---|---|
| Calculated formula | C16 H27 Cl N4 O |
| SMILES | C1CN2CCCN3CCN4C(=O)[C@H](CN1[C@@]4([C@]23C)C)CCCl.C1CN2CCCN3CCN4C(=O)[C@@H](CN1[C@]4([C@@]23C)C)CCCl |
| Title of publication | A [Two-Steps / One Week] Synthesis of C-Functionalized Homocyclens and Cyclams. Application to the Preparation of Conjugable BCAs without Chelating Properties Alteration |
| Authors of publication | Camus, Nathalie; Halme, Zakaria; Nathalie, Le Bris; Bernard, Hélène; Beyler, Maryline; Platas-Iglesias, Carlos; Tripier, Raphael |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 19.2249 ± 0.0008 Å |
| b | 13.6646 ± 0.0005 Å |
| c | 6.0897 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1599.77 ± 0.1 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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 |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7222300.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. |
7222300.cif |
| 158421 | 2015-09-26 | cif/ Adding structures of 7222298, 7222299, 7222300 via cif-deposit CGI script. |
7222300.cif |
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Users of the data should acknowledge the original authors of the
structural data.