Information card for entry 2311554

Structure parameters

• Chemical name: 3-(4,4-Difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-<i>s</i>-indacen-3-yl)propanoic acid
• Formula: C14 H15 B F2 N2 O2
• Calculated formula: C14 H15 B F2 N2 O2
• SMILES: F[B]1(F)[n]2c(ccc2=Cc2n1c(cc2C)C)CCC(=O)O
• Title of publication: Crystal structure of 3-(4,4-di-fluoro-5,7-dimethyl-4-bora-3a,4a-di-aza-<i>s</i>-indacen-3-yl)propanoic acid.
• Authors of publication: Kato, Takuma; Doi, Mitsunobu
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1974 - 1976
• a: 7.9474 ± 0.0003 Å
• b: 27.3202 ± 0.0009 Å
• c: 6.3886 ± 0.0002 Å
• α: 90°
• β: 103.903 ± 0.003°
• γ: 90°
• Cell volume: 1346.48 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0376
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No