Information card for entry 7220190

Structure parameters

• Common name: azaborneol
• Chemical name: Dimethyl 4-hydroxy-1,4-dihydrobenzo(b)[1,4]azaborinine-2,3-dicarboxylate
• Formula: C12 H12 B N O5
• Calculated formula: C12 H12 B N O5
• SMILES: B1(C(=C(Nc2ccccc12)C(=O)OC)C(=O)OC)O
• Title of publication: Synthesis of Benzofused 1,4-Azaborinols via [4+2] Annulation Strategy and its Application in Indole Synthesis
• Authors of publication: Chinnapattu, Murugan; Sathiyanarayanan, Kulathu Iyer; Iyer, Pravin S.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.7056 ± 0.0003 Å
• b: 4.7659 ± 0.0001 Å
• c: 26.0338 ± 0.0008 Å
• α: 90°
• β: 96.367 ± 0.002°
• γ: 90°
• Cell volume: 1196.79 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 2.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No