Information card for entry 7225991

Structure parameters

• Formula: C27 H30 Br Ca0 F O2
• Calculated formula: C27 H30 Br F O2
• SMILES: O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2(C(=CC(=O)CC2)CC3)C)CC1)C)C#Cc1ccc(c(c1)F)Br
• 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: 6.396 Å
• b: 16.289 Å
• c: 22.678 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2362.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.096
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No