Information card for entry 2104116

Structure parameters

• Chemical name: bis(23-methoxycarbonyl-24-nor-5beta-cholan-3alpha-yl) piperazine 1,4-dicarboxylate
• Formula: C56.5 H92 N2 O8.5
• Calculated formula: C56.5 H92 N2 O8.5
• Title of publication: Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments
• Authors of publication: Rychlewska, Urszula; Warżajtis, Beata; Joachimiak, Roman; Paryzek, Zdzisław
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: 383 - 392
• a: 7.7755 ± 0.0009 Å
• b: 9.8697 ± 0.0011 Å
• c: 17.754 ± 0.002 Å
• α: 103.04 ± 0.013°
• β: 101.086 ± 0.01°
• γ: 90.463 ± 0.009°
• Cell volume: 1300.7 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No