Information card for entry 1562896

Structure parameters

• Formula: C15 H15 N3 O3
• Calculated formula: C15 H15 N3 O3
• SMILES: O=C(Nc1c(N(=O)=O)cccc1)N[C@H](c1ccccc1)C
• Title of publication: Rapid Organocatalytic Chirality Analysis of Amines, Amino Acids, Alcohols, Amino Alcohols and Diols with Achiral Iso(thio)cyanate Probes
• Authors of publication: Nelson, Eryn; Formen, Jeffrey S. S. K.; Wolf, Christian
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 4.6413 ± 0.0001 Å
• b: 11.0456 ± 0.0003 Å
• c: 13.6158 ± 0.0004 Å
• α: 90°
• β: 96.422 ± 0.002°
• γ: 90°
• Cell volume: 693.65 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No