Information card for entry 7157347

Structure parameters

• Formula: C27 H16 Br N O2 S
• Calculated formula: C27 H16 Br N O2 S
• Title of publication: TBPB-initiated cascade cyclization of 3-arylethynyl-[1,1'-biphenyl]-2-carbonitriles with sulfinic acids: access to sulfone-containing cyclopenta[gh]phenanthridines.
• Authors of publication: Zhou, Nengneng; Wu, Meixia; Zhang, Man; Zhou, Xiaoqiang; Zhou, Wei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1733 - 1737
• a: 7.9131 ± 0.0003 Å
• b: 9.8841 ± 0.0005 Å
• c: 26.9679 ± 0.0012 Å
• α: 90°
• β: 91.765 ± 0.002°
• γ: 90°
• Cell volume: 2108.26 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No