Information card for entry 7119233

Structure parameters

• Formula: C27 H32 N2 O12
• Calculated formula: C27 H32 N2 O12
• SMILES: c1(ccc(cc1C1OCCO1)C(=O)Nc1ccc(cc1C1OCCO1)C(=O)OCCOCCOCCOC)N(=O)=O
• Title of publication: An α-helical peptidomimetic scaffold for dynamic combinatorial library formation.
• Authors of publication: Busschaert, Nathalie; Thompson, Sam; Hamilton, Andrew D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 313 - 316
• a: 14.5173 ± 0.0005 Å
• b: 12.8034 ± 0.0004 Å
• c: 14.6624 ± 0.0005 Å
• α: 90°
• β: 105.948 ± 0.001°
• γ: 90°
• Cell volume: 2620.42 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No