Information card for entry 1540603

Structure parameters

• Formula: C15 H12 B N3 O
• Calculated formula: C15 H12 B N3 O
• SMILES: O1N=C(NB1c1cn2ccccc2c1)c1ccccc1
• Title of publication: Condensation-Driven Assembly of Boron-Containing Bis(Heteroaryl) Motifs Using a Linchpin Approach.
• Authors of publication: Adachi, Shinya; Liew, Sean K.; Lee, C. Frank; Lough, Alan; He, Zhi; Denis, Jeffrey D St; Poda, Gennady; Yudin, Andrei K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5594 - 5597
• a: 7.6982 ± 0.0002 Å
• b: 5.5273 ± 0.0002 Å
• c: 29.041 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1235.7 ± 0.06 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No