Information card for entry 2104115

Structure parameters

• Chemical name: bis(23-methoxycarbonyl-24-nor-5beta-cholan -3alpha-yl)terephtalate
• Formula: C58 H86 O8
• Calculated formula: C58 H86 O8
• SMILES: COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)c1ccc(cc1)C(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)OC)C)C)C)C
• 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: 31.731 ± 0.006 Å
• b: 7.727 ± 0.002 Å
• c: 11.017 ± 0.002 Å
• α: 90°
• β: 106.28 ± 0.03°
• γ: 90°
• Cell volume: 2592.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2717
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes