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Information card for entry 4035469
Preview
Coordinates | 4035469.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H82 O6 |
---|---|
Calculated formula | C60 H82 O6 |
SMILES | O1[C@@]2(O[C@@H]3[C@@H]([C@]4(CC[C@H]5[C@H]([C@@H]4C3)CCC(=O)[C@@]5(CCC#Cc3ccc(C#CCC[C@]4(C(=O)CC[C@@H]5[C@@H]4CC[C@@]4(C)[C@H]5C[C@@H]5O[C@@]6(OC[C@@H](CC6)C)[C@H]([C@H]45)C)C)cc3)C)C)[C@@H]2C)CC[C@H](C1)C |
Title of publication | Synthesis, Characterization, and Solid State Dynamic Studies of a Hydrogen Bond-Hindered Steroidal Molecular Rotor with a Flexible Axis. |
Authors of publication | Mayorquín-Torres, Martha C; Colin-Molina, Abraham; Pérez-Estrada, Salvador; Galano, Annia; Rodríguez-Molina, Braulio; Iglesias-Arteaga, Martín A |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 7 |
Pages of publication | 3768 - 3779 |
a | 52.9807 ± 0.0017 Å |
b | 8.7257 ± 0.0003 Å |
c | 11.2549 ± 0.0004 Å |
α | 90° |
β | 91.479 ± 0.002° |
γ | 90° |
Cell volume | 5201.3 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0366 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.1013 |
Weighted residual factors for all reflections included in the refinement | 0.1028 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4035469.html
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Users of the data should acknowledge the original authors of the
structural data.