Information card for entry 7153843

Structure parameters

• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• SMILES: o1c(nnc1C)c1c(OC)cc(cc1)c1cnccc1C
• Title of publication: An iterative in silico and modular synthetic approach to aqueous soluble tercyclic α-helix mimetics.
• Authors of publication: Lim, Zelong; Duggan, Peter J.; Meyer, Adam G.; Tuck, Kellie L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 25
• Pages of publication: 4432 - 4444
• a: 12.9066 ± 0.0005 Å
• b: 7.1171 ± 0.0002 Å
• c: 15.1189 ± 0.0006 Å
• α: 90°
• β: 101.461 ± 0.002°
• γ: 90°
• Cell volume: 1361.09 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No