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Information card for entry 1505500
Preview
Coordinates | 1505500.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (1R,4S,5R,8S)-4,8-bis(dimethylbenzylammonium)-2,6-dioxabicyclo [3.3.0] octane iodide‒water (1/1) |
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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 |
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