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Information card for entry 4035468
Preview
Coordinates | 4035468.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H82 O6 |
---|---|
Calculated formula | C60 H82 O6 |
SMILES | O1[C@H]2C[C@@H]3[C@@](CC[C@H]4[C@H]3CCC(=O)[C@@]4(CCC#Cc3ccc(C#CCC[C@]4(C(=O)CC[C@H]5[C@H]6[C@@](CC[C@H]45)(C)[C@@H]4[C@@H](O[C@@]5(OC[C@H](C)CC5)[C@H]4C)C6)C)cc3)C)(C)[C@H]2[C@@H]([C@@]21OC[C@H](C)CC2)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 | 52.9571 ± 0.0012 Å |
b | 8.5386 ± 0.0002 Å |
c | 11.2085 ± 0.0003 Å |
α | 90° |
β | 90.471 ± 0.001° |
γ | 90° |
Cell volume | 5068.1 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0304 |
Residual factor for significantly intense reflections | 0.03 |
Weighted residual factors for significantly intense reflections | 0.0789 |
Weighted residual factors for all reflections included in the refinement | 0.0793 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4035468.html
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Users of the data should acknowledge the original authors of the
structural data.