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Information card for entry 1503738
Preview
| Coordinates | 1503738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H96 Cl8 N6 O2 |
|---|---|
| Calculated formula | C42 H96 Cl8 N6 O2 |
| SMILES | [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[OH3+].[OH3+].[NH3+][C@@H](C1CCCCC1)[C@@H]([NH3+])C1CCCCC1.[NH3+][C@@H](C1CCCCC1)[C@@H]([NH3+])C1CCCCC1.[NH3+][C@@H](C1CCCCC1)[C@@H]([NH3+])C1CCCCC1 |
| Title of publication | Stereospecific synthesis of alkyl-substituted vicinal diamines from the mother diamine: overcoming the "intrinsic barrier" to the diaza-Cope rearrangement reaction. |
| Authors of publication | Kim, Hyunwoo; Staikova, Mima; Lough, Alan J.; Chin, Jik |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 157 - 160 |
| a | 17.9117 ± 0.0006 Å |
| b | 17.9117 ± 0.0006 Å |
| c | 17.9117 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5746.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 199 |
| Hermann-Mauguin space group symbol | I 21 3 |
| Hall space group symbol | I 2b 2c 3 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503738.cif |
| 215051 | 2019-05-13 | cif/1 Fixing Z values and formulae |
1503738.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503738.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503738.cif |
| 39034 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503738 via cif-deposit CGI script. |
1503738.cif |
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Users of the data should acknowledge the original authors of the
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