Information card for entry 2013683

Structure parameters

• Chemical name: 2'-(p-fluorophenyl)-4-aza-pyrazolo[4',3':2,3]-5α-androstan-17β-yl acetate
• Formula: C27 H34 F N3 O2
• Calculated formula: C27 H34 F N3 O2
• SMILES: Fc1ccc(n2ncc3C[C@]4([C@H](Nc23)CC[C@@H]2[C@@H]4CC[C@]3([C@H]2CC[C@@H]3OC(=O)C)C)C)cc1
• Title of publication: Two azasteroidal [3,2-<i>c</i>]pyrazole derivatives: 2'-(<i>p</i>-fluorophenyl)-4-azapyrazolo[4',3':2,3]-5α-androstan-17β-yl acetate and 2'-(<i>p</i>-fluorophenyl)-4-azapyrazolo[4',3':2,3]-5α-androstan-17β-ol
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Gupta, Ranju; Jindal, D.P.; Linden, Anthony
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o724 - o726
• a: 7.2545 ± 0.0001 Å
• b: 13.5417 ± 0.0002 Å
• c: 23.6387 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2322.22 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes