Information card for entry 7155283

Structure parameters

• Formula: C15 H11 Br O2
• Calculated formula: C15 H11 Br O2
• SMILES: Brc1cc2c3cc(c(cc3C(=O)Oc2cc1)C)C
• Title of publication: A metal-free one-pot synthesis of benzo[c]chromen-6-ones from 3,4-dichlorocoumarins and butadienes using tandem photo-thermal-photo reactions.
• Authors of publication: Zhang, Yan; Tian, Yan; Xiang, Pei; Huang, Ning; Wang, Jianyi; Xu, Jian-Hua; Zhang, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 41
• Pages of publication: 9874 - 9882
• a: 7.865 ± 0.0011 Å
• b: 8.607 ± 0.0011 Å
• c: 10.2615 ± 0.0015 Å
• α: 92.788 ± 0.006°
• β: 112.186 ± 0.006°
• γ: 105.046 ± 0.004°
• Cell volume: 612.75 ± 0.15 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: 0.0564
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No