Information card for entry 7155522

Structure parameters

• Formula: C29 H21 Br O2
• Calculated formula: C29 H21 Br O2
• SMILES: Brc1ccccc1C(=O)/C(=C(\O)c1ccccc1)/C(=C\c1ccccc1)c1ccccc1
• Title of publication: Base-mediated insertion reaction of alkynes into carbon-carbon σ-bonds of ethanones: synthesis of hydroxydienone and chromone derivatives.
• Authors of publication: Zhang, Fangfang; Yao, Qiyi; Yuan, Yang; Xu, Murong; Kong, Lingkai; Li, Yanzhong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 2497 - 2500
• a: 8.1053 ± 0.0011 Å
• b: 10.2013 ± 0.0013 Å
• c: 14.6738 ± 0.0019 Å
• α: 74.381 ± 0.003°
• β: 81.572 ± 0.003°
• γ: 79.622 ± 0.003°
• Cell volume: 1143.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No