Information card for entry 7225995

Structure parameters

• Formula: C26 H29 I O2
• Calculated formula: C26 H29 I O2
• SMILES: [C@@H]12[C@@H]3C(=CC(=O)CC3)CC[C@H]1[C@H]1[C@](CC2)([C@@](CC1)(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: 6.3045 ± 0.0001 Å
• b: 16.0693 ± 0.0004 Å
• c: 22.117 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.65 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No