Information card for entry 4035469

Structure parameters

• 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 ų
• 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