Information card for entry 7225994

Structure parameters

• Formula: C35 H47 I O3
• Calculated formula: C35 H47 I O3
• SMILES: O[C@]1(C[C@@H]2[C@](CC1)([C@H]1CC[C@@]3([C@H]4[C@@H]([C@@]5(O[C@H]4C[C@H]3[C@@H]1CC2)OC[C@@H](C)CC5)C)C)C)C#Cc1ccc(cc1)I
• Title of publication: Designed synthesis of “L” shaped 17-halo-aryl-ethynyl steroids
• Authors of publication: Ochoa, María Eugenia; Aguilar-Granda, Andrés; Ramirez-Montes, Pedro I.; Barba, Victor; López, Yliana; Santillan, Rosa; Farfán, Norberto
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 36
• Pages of publication: 6830
• a: 20.978 Å
• b: 6.314 Å
• c: 23.951 Å
• α: 90°
• β: 106.06°
• γ: 90°
• Cell volume: 3048.62 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No