Information card for entry 2201700

Structure parameters

• Common name: 3-methoxy-1'-phenyl-4'β,5-dihydro-1H-pyrazolo [4',3':16,17]estra-1,3,5(10)-triene
• Chemical name: 3-methoxy-1'-phenyl-4'β,5-dihydro-1H-pyrazolo [4',3':16,17]estra-1,3,5(10)-triene
• Formula: C26 H30 N2 O
• Calculated formula: C26 H30 N2 O
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1CN(c3ccccc3)N=C21)C)C
• Title of publication: 3-Methoxy-1'-phenyl-4'β,5-dihydro-1<i>H</i>-pyrazolo[4',3':16,17]estra-1,3,5(10)-triene
• Authors of publication: König, Verena; Schneider, Thomas R.; Frank, Eva; Aukszi, Beatrix; Schneider, Gyula; János Wölfling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o810 - o811
• a: 6.12 ± 0.001 Å
• b: 8.95 ± 0.001 Å
• c: 37.622 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.7 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes