Information card for entry 2007637

Structure parameters

• Chemical name: 3,6'-dimethoxy-1',2'α,3'β,4'-tetrahydroquinolino[3',2':16,17]estra-1,3,5(10)- triene
• Formula: C27 H33 N O2
• Calculated formula: C27 H33 N O2
• SMILES: N1[C@@H]2[C@]3(CC[C@H]4[C@@H](CCc5cc(OC)ccc45)[C@@H]3C[C@H]2Cc2cc(OC)ccc12)C
• Title of publication: A Hexacyclic Estrone Derivative
• Authors of publication: Bes, M. Teresa; Usón, Isabel; Pelikán, Szilvia; Tietze, Lutz F.; Frank, Éva; Schneider, Gyula
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1341 - 1343
• a: 9.847 ± 0.003 Å
• b: 10.242 ± 0.003 Å
• c: 10.866 ± 0.003 Å
• α: 90°
• β: 101.4 ± 0.04°
• γ: 90°
• Cell volume: 1074.2 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.101
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No