Information card for entry 2103722

Structure parameters

• Formula: C28 H48 N2 O2
• Calculated formula: C28 H48 N2 O2
• SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@](O)(C)[C@H]1NCCCC1)C)C.N#CC
• Title of publication: Studies of molecular structure parameters of 20-piperidin-2-yl-5α-pregnan-3β,20-diol and its <i>N</i>-methyl derivative: two inhibitors of Δ^24(25)^ sterol methyl transferase and Δ^24(24')^ sterol methyl reductase of <i>Trypanosoma cruzi</i>
• Authors of publication: Atencio, Reinaldo; Visbal, Gonzalo; Pekerar, Sara; Papale, Jham; Urbina, Julio A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 714 - 721
• a: 13.384 ± 0.002 Å
• b: 17.452 ± 0.003 Å
• c: 11.596 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2708.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections: 0.959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No