Information card for entry 1502972

Structure parameters

• Common name: 2-thiazolyl MIDA boronate
• Formula: C8 H9 B N2 O4 S
• Calculated formula: C8 H9 B N2 O4 S
• SMILES: [B]12([N](CC(=O)O1)(CC(=O)O2)C)c1scnc1
• Title of publication: General method for synthesis of 2-heterocyclic N-methyliminodiacetic acid boronates.
• Authors of publication: Dick, Graham R.; Knapp, David M.; Gillis, Eric P.; Burke, Martin D.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2314 - 2317
• a: 6.67 ± 0.003 Å
• b: 7.257 ± 0.003 Å
• c: 20.878 ± 0.009 Å
• α: 90°
• β: 94.83 ± 0.008°
• γ: 90°
• Cell volume: 1007 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No