Information card for entry 1557804

Structure parameters

• Common name: R-o-MA
• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O[C@@H](C(=O)Nc1ccccc1C#C)c1ccccc1
• Title of publication: Polymeric Helical Structures à la Carte by Rational Design of Monomers
• Authors of publication: Cobos, Katherine; Rodríguez, Rafael; Domarco, Olaya; Fernández, Berta; Quiñoá, Emilio; Riguera, Ricardo; Freire, Félix
• Journal of publication: Macromolecules
• Year of publication: 2020
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 3182 - 3193
• a: 19.191 ± 0.002 Å
• b: 9.515 ± 0.0011 Å
• c: 7.2721 ± 0.001 Å
• α: 90°
• β: 99.117 ± 0.008°
• γ: 90°
• Cell volume: 1311.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No