Information card for entry 2235562

Structure parameters

• Chemical name: 2-(3-Methoxyphenyl)-1,3-dihydro-1,3,2-benzodiazaborole
• Formula: C13 H13 B N2 O
• Calculated formula: C13 H13 B N2 O
• SMILES: O(c1cc(ccc1)B1Nc2c(N1)cccc2)C
• Title of publication: 2-(3-Methoxyphenyl)-1,3-dihydro-1,3,2-benzodiazaborole
• Authors of publication: Robinson, Ross S.; Sithebe, Siphamandla; Akerman, Matthew P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2241
• a: 7.549 ± 0.005 Å
• b: 12.23 ± 0.005 Å
• c: 12.308 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1136.3 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes