Information card for entry 1545162

Structure parameters

• Formula: C53 H90 N10 O11
• Calculated formula: C53 H90 N10 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
• 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: 9.302 ± 0.0002 Å
• b: 9.7698 ± 0.0002 Å
• c: 16.9249 ± 0.0004 Å
• α: 84.505 ± 0.001°
• β: 86.765 ± 0.001°
• γ: 71.597 ± 0.001°
• Cell volume: 1452.19 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No