Information card for entry 1508622

Structure parameters

• Chemical name: Crown ether based on Tröger's base
• Formula: C50 H64 N4 O6
• Calculated formula: C50 H64 N4 O6
• SMILES: c1c(ccc2c1[C@H]1CCOCCOCCOCC[C@H]3c4cc(ccc4N4[C@H](c5cc(ccc5N3C4)C)CCOCCOCCOCC[C@@H]3c4cc(ccc4N1CN23)C)C)C
• Title of publication: Tröger's base twisted amides: endo functionalization and synthesis of an inverted crown ether.
• Authors of publication: Artacho, Josep; Ascic, Erhad; Rantanen, Toni; Wallentin, Carl-Johan; Dawaigher, Sami; Bergquist, Karl-Erik; Harmata, Michael; Snieckus, Victor; Wärnmark, Kenneth
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4706 - 4709
• a: 17.889 ± 0.005 Å
• b: 9.575 ± 0.005 Å
• c: 27.02 ± 0.005 Å
• α: 90 ± 0.006°
• β: 112.067 ± 0.012°
• γ: 90 ± 0.005°
• Cell volume: 4289 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No