Information card for entry 2013870

Structure parameters

• Chemical name: 2'-(p-fluorophenyl)-17a-aza-2'H-pyrazolo[4',3':16,17]-D-homoandrost-4-en-3-one
• Formula: C26 H30 F N3 O
• Calculated formula: C26 H30 F N3 O
• SMILES: Fc1ccc(n2ncc3C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5CC[C@@]4(Nc23)C)C)cc1
• Title of publication: An aza-steroidal [17,16-<i>c</i>]pyrazole derivative: 2'-(<i>p</i>-fluorophenyl)-17a-aza-2'<i>H</i>-pyrazolo[4',3':16,17]-<i>D</i>-homoandrost-4-en-3-one
• 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: 2
• Pages of publication: o158 - o160
• a: 13.5243 ± 0.0002 Å
• b: 7.3983 ± 0.0001 Å
• c: 21.8934 ± 0.0003 Å
• α: 90°
• β: 102.156 ± 0.0008°
• γ: 90°
• Cell volume: 2141.47 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes