Information card for entry 4023207

Structure parameters

• Common name: compound 2-H+
• Chemical name: (3R*,5S*,7aR*,9aS*)-3,5-di(4-methoxyphenyl)perhydrocyclopenta[ij] quinolizine trifluoroacetate
• Formula: C56 H65 F9 N2 O10
• Calculated formula: C56 H65 F9 N2 O10
• Title of publication: Chair to Boat Interconversion and Face to Face Interactions in Isomeric Aryl-Substituted Perhydrocyclopentaquinolizines
• Authors of publication: Lodovico Lunazzi; Andrea Mazzanti; Shaik Rafi; H. Surya Prakash Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 678 - 688
• a: 11.3651 ± 0.001 Å
• b: 16.3126 ± 0.0014 Å
• c: 17.2329 ± 0.0015 Å
• α: 110.303 ± 0.001°
• β: 98.652 ± 0.001°
• γ: 107.659 ± 0.001°
• Cell volume: 2735.8 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No