Information card for entry 1518690

Structure parameters

• Common name: RH2Y15-1
• Chemical name: 8,9-Dioxa-8a-borabenzo[fg]tetracene
• Formula: C18 H11 B O2
• Calculated formula: C18 H11 B O2
• SMILES: c12B3Oc4ccccc4c1cccc2c1ccccc1O3
• Title of publication: Boron-Selective Biaryl Coupling Approach to Versatile Dibenzoxaborins and Application to Concise Synthesis of Defucogilvocarcin M.
• Authors of publication: Sumida, Yuto; Harada, Ryu; Kato-Sumida, Tomoe; Johmoto, Kohei; Uekusa, Hidehiro; Hosoya, Takamitsu
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6240
• a: 5.1612 ± 0.0001 Å
• b: 15.5151 ± 0.0003 Å
• c: 15.9033 ± 0.0003 Å
• α: 90°
• β: 91.214 ± 0.001°
• γ: 90°
• Cell volume: 1273.2 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No