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Information card for entry 4032748
Preview
Coordinates | 4032748.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H54 Cl3 F6 N3 O19 S2 |
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Calculated formula | C45 H54 Cl3 F6 N3 O19 S2 |
SMILES | O1c2c3OCCOCCOCCOCCOc4c(OCCOCCOCCOCC1)ccc(c4)COC(=O)c1nc(C(=O)OCc(c3)cc2)ccc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.[nH+]1ccccc1.ClC(Cl)Cl.O |
Title of publication | High-Yielding Syntheses of Crown Ether-Based Pyridyl Cryptands. |
Authors of publication | Price, Jr, Terry L; Wessels, Hanlie R.; Slebodnick, Carla; Gibson, Harry W. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 15 |
Pages of publication | 8117 - 8122 |
a | 10.8586 ± 0.00017 Å |
b | 22.1145 ± 0.0004 Å |
c | 22.6189 ± 0.0003 Å |
α | 93.071 ± 0.0011° |
β | 90.2646 ± 0.0011° |
γ | 93.6436 ± 0.0013° |
Cell volume | 5412.59 ± 0.15 Å3 |
Cell temperature | 100.1 ± 0.4 K |
Ambient diffraction temperature | 100.1 ± 0.4 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0587 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.129 |
Weighted residual factors for all reflections included in the refinement | 0.1395 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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