Information card for entry 7156636

Structure parameters

• Formula: C17 H17 B N2 O4
• Calculated formula: C17 H17 B N2 O4
• Title of publication: Facile amidinations of 2-aminophenylboronic acid promoted by boronate ester formation.
• Authors of publication: Pappin, Brighid B.; Garget, Taylor A.; Healy, Peter C.; Simone, Michela I.; Kiefel, Milton J.; Houston, Todd A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 803 - 806
• a: 14.4042 ± 0.0011 Å
• b: 9.165 ± 0.0005 Å
• c: 13.235 ± 0.0009 Å
• α: 90°
• β: 113.504 ± 0.008°
• γ: 90°
• Cell volume: 1602.2 ± 0.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.583
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No