Information card for entry 1502973

Structure parameters

• Common name: 2-pyrazinyl MIDA boronate
• Formula: C9 H10 B N3 O4
• Calculated formula: C9 H10 B N3 O4
• SMILES: O1[B]2(OC(=O)C[N]2(CC1=O)C)c1nccnc1
• 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: 6.437 ± 0.0005 Å
• b: 7.1968 ± 0.0006 Å
• c: 22.2006 ± 0.0017 Å
• α: 90°
• β: 91.305 ± 0.005°
• γ: 90°
• Cell volume: 1028.19 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0459
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No