Information card for entry 4027736

Structure parameters

• Formula: C55 H72 Cl2 O6
• Calculated formula: C55.001 H72.002 Cl2.002 O6
• SMILES: C1#Cc2ccc(cc2)C#C[C@@]2(CC[C@H]3[C@@H]4CC[C@@H]5[C@@](CC[C@H](C5)OC(=O)CC=CCC(=O)O[C@H]5C[C@@H]6CC[C@@H]7[C@H](CC[C@]8([C@H]7CC[C@@]18O)C)[C@]6(CC5)C)(C)[C@H]4CC[C@]23C)O.ClCCl
• Title of publication: Macrocyclic Molecular Rotors with Bridged Steroidal Frameworks
• Authors of publication: Dorota Czajkowska-Szczykowska; Braulio Rodríguez-Molina; Nancy E. Magaña-Vergara; Rosa Santillan; Jacek W. Morzycki; Miguel A. Garcia-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9970 - 9978
• a: 15.872 ± 0.0004 Å
• b: 6.902 ± 0.0001 Å
• c: 24.425 ± 0.0006 Å
• α: 90°
• β: 108.057 ± 0.001°
• γ: 90°
• Cell volume: 2543.94 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No