Information card for entry 2104113

Structure parameters

• Chemical name: bis(23-carboxy-24-nor-5beta-cholan-3alpha-yl)terephtalate
• Formula: C66 H92 N2 O8
• Calculated formula: C66 H92 N2 O8
• SMILES: C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)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](C)CCC(=O)O)C)C.n1ccccc1.n1ccccc1
• 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: 12.8559 ± 0.0006 Å
• b: 13.5462 ± 0.0007 Å
• c: 17.4215 ± 0.0009 Å
• α: 75.39 ± 0.004°
• β: 83.254 ± 0.004°
• γ: 82.771 ± 0.004°
• Cell volume: 2900.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1391
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes