Information card for entry 7225990

Structure parameters

• Formula: C27 H31 I O2
• Calculated formula: C27 H31 I O2
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@]1(C#Cc1ccc(cc1)I)O)C
• 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: 6.4755 ± 0.0002 Å
• b: 16.0635 ± 0.0003 Å
• c: 22.8738 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2379.31 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No