Information card for entry 4511732

Structure parameters

• Chemical name: 1,4-bis(18a-Homo-17?-hydroxy-17?-ethynyl-4-estren-3-one) -2,3-difluorobenzene
• Formula: C50 H59 F2 N O4
• Calculated formula: C50 H59 F2 N O4
• SMILES: CC#N.[C@]12(CC)CC[C@@H]3[C@@H]4C(=CC(=O)CC4)CC[C@H]3[C@@H]1CC[C@]2(C#Cc1c(c(c(C#C[C@]2([C@]3(CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@H]45)[C@@H]3CC2)CC)O)cc1)F)F)O
• Title of publication: Steroidal Wheel-and-Axle Host Type Molecules: Insights from Awkward Shape, Conformation,Z′ > 1 and Packing
• Authors of publication: Ramirez-Montes, Pedro I.; Ochoa, María E.; Santillan, Rosa; Ramírez, Daniel J.; Farfán, Norberto
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4681
• a: 13.4822 ± 0.0002 Å
• b: 13.4861 ± 0.0002 Å
• c: 24.1921 ± 0.0004 Å
• α: 90°
• β: 96.0156 ± 0.0007°
• γ: 90°
• Cell volume: 4374.44 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No