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Information card for entry 1505500
Preview
| Coordinates | 1505500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1R,4S,5R,8S)-4,8-bis(dimethylbenzylammonium)-2,6-dioxabicyclo [3.3.0] octane iodide–water (1/1) |
|---|---|
| Formula | C24 H36 I2 N2 O3 |
| Calculated formula | C24 H36 I2 N2 O3 |
| SMILES | C1[C@@H]([C@@H]2[C@@H]([C@H](CO2)[N+](C)(C)Cc2ccccc2)O1)[N+](C)(C)Cc1ccccc1.O.[I-].[I-] |
| Title of publication | Synthesis and applications of novel bis(ammonium) chiral ionic liquids derived from isomannide. |
| Authors of publication | Kumar, Vineet; Olsen, Carl E.; Schäffer, Susan J C; Parmar, Virinder S.; Malhotra, Sanjay V. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 20 |
| Pages of publication | 3905 - 3908 |
| a | 9.6096 ± 0.0004 Å |
| b | 11.4063 ± 0.0005 Å |
| c | 24.2743 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2660.7 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0211 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.0481 |
| Weighted residual factors for all reflections included in the refinement | 0.0488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1505500.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. |
1505500.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505500.cif |
| 45674 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505500 via cif-deposit CGI script. |
1505500.cif |
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