Information card for entry 7225997

Structure parameters

• Formula: C34 H36 Br O3
• Calculated formula: C34 H36 Br O3
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@]1(C#Cc1ccc(c2ccc(cc2)Br)cc1)O)C)O.C(C)O
• 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: 6.5925 ± 0.0001 Å
• b: 22.2328 ± 0.0006 Å
• c: 10.2751 ± 0.0002 Å
• α: 90°
• β: 100.232 ± 0.001°
• γ: 90°
• Cell volume: 1482.07 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No