Information card for entry 2014064

Structure parameters

• Chemical name: 2'-(4-Fluorophenyl)-[1,2,3]triazolo[4',5':16,17]androst-5-en-3β-ol methanol hemisolvate
• Formula: C25.5 H32 F N3 O1.5
• Calculated formula: C25.5 H32 F N3 O1.5
• SMILES: Fc1ccc(n2nc3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6([C@H]5CC[C@@]4(c3n2)C)C)cc1.OC
• Title of publication: 2'-(4-Fluorophenyl)-[1,2,3]triazolo[4',5':16,17]androst-5-en-3β-ol methanol hemisolvate
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Gupta, Ranju; Jindal, D. P.; Linden, Anthony
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o405 - o407
• a: 6.8086 ± 0.0001 Å
• b: 10.5682 ± 0.0003 Å
• c: 32.5223 ± 0.0007 Å
• α: 80.7761 ± 0.0009°
• β: 87.7492 ± 0.0013°
• γ: 74.1122 ± 0.0011°
• Cell volume: 2221.61 ± 0.09 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes