Information card for entry 2016536

Structure parameters

• Chemical name: 17-(2<i>H</i>-indazol-2-yl)androsta-5,16-dien-3β-ol
• Formula: C26 H32 N2 O
• Calculated formula: C26 H32 N2 O
• SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2nc3c(c2)cccc3)C)C1)C
• Title of publication: 1<i>H</i>-Indazole and 2<i>H</i>-indazole derivatives of androsta-5,16-dien-3β-ol
• Authors of publication: Ramos Silva, Manuela; Moreira, Vânia M.; Cardoso, Cláudia; Matos Beja, Ana; Salvador, Jorge A. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o217 - o219
• a: 5.9234 ± 0.0002 Å
• b: 13.0938 ± 0.0004 Å
• c: 13.6623 ± 0.0004 Å
• α: 90°
• β: 91.5347 ± 0.0016°
• γ: 90°
• Cell volume: 1059.27 ± 0.06 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: 0.0507
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes