Information card for entry 1542925

Structure parameters

• Formula: C32 H32 B N S
• Calculated formula: C32 H32 B N S
• SMILES: s1c2[n]([B](Cc3ccccc23)(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c1cccc2
• Title of publication: 1,1-Hydroboration of Fused Azole-Isoindole Analogues as an Approach for Construction of B,N-Heterocycles and Azole-Fused B,N-Naphthalenes.
• Authors of publication: Shi, Yong-Gang; Yang, Deng-Tao; Mellerup, Soren K.; Wang, Nan; Peng, Tai; Wang, Suning
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1626 - 1629
• a: 9.841 ± 0.0003 Å
• b: 15.741 ± 0.0005 Å
• c: 17.1529 ± 0.0006 Å
• α: 90°
• β: 104.041 ± 0.001°
• γ: 90°
• Cell volume: 2577.72 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No