Information card for entry 1562895

Structure parameters

• Formula: C19 H16 N2 O4
• Calculated formula: C19 H16 N2 O4
• SMILES: O=C(O[C@@H](c1cc2ccccc2cc1)C)Nc1c(N(=O)=O)cccc1
• 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: 5.8533 ± 0.0012 Å
• b: 7.9653 ± 0.0017 Å
• c: 34.781 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1621.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No