Information card for entry 7223886

Structure parameters

• Chemical name: 3-[[4-(n-propyl)phenyl]ethynyl]estra-1,3,5(10)-trien-17-one
• Formula: C29 H30 O
• Calculated formula: C29.015 H30.012 O
• Title of publication: Synthesis and Phosphatase Inhibitory Activity of 3-Alkynylestrones and their Derivatives
• Authors of publication: Ivanov, Anton; Boldt, Sebastian; Nisa, Zaib un; Shah, Syed; Ehlers, Peter; Villinger, Alexander; Schneider, Gyula; Wölfling, János; Rahman, Qamar; Iqbal, Jamshed; Langer, Peter
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.9542 ± 0.0005 Å
• b: 7.8665 ± 0.0006 Å
• c: 21.0214 ± 0.0015 Å
• α: 90°
• β: 95.599 ± 0.004°
• γ: 90°
• Cell volume: 1144.49 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No