Information card for entry 1545163

Structure parameters

• Formula: C55 H93 N11 O11
• Calculated formula: C55 H93 N11 O11
• SMILES: c1(ccccc1)COC(=O)N[C@](C(C)C)(C)C(=O)N[C@](C(C)C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@](C(C)C)(C)C(=O)N[C@@](C(C)C)(C)C(=O)NC.C(#N)C
• Title of publication: A tendril perversion in a helical oligomer: trapping and characterizing a mobile screw-sense reversal.
• Authors of publication: Tomsett, Michael; Maffucci, Irene; Le Bailly, Bryden A. F.; Byrne, Liam; Bijvoets, Stefan M.; Lizio, M. Giovanna; Raftery, James; Butts, Craig P.; Webb, Simon J.; Contini, Alessandro; Clayden, Jonathan
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3007 - 3018
• a: 13.6336 ± 0.0003 Å
• b: 14.6369 ± 0.0003 Å
• c: 33.2755 ± 0.0007 Å
• α: 90°
• β: 89.215 ± 0.002°
• γ: 90°
• Cell volume: 6639.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1879
• Residual factor for significantly intense reflections: 0.1544
• Weighted residual factors for significantly intense reflections: 0.3885
• Weighted residual factors for all reflections included in the refinement: 0.4276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.383
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No