Information card for entry 7155282

Structure parameters

• Formula: C15 H14 Cl2 O4
• Calculated formula: C15 H14 Cl2 O4
• SMILES: C=C(OC)[C@@]1(OC)[C@]2(Cl)c3c(OC(=O)[C@]2(Cl)C1)cccc3.C=C(OC)[C@]1(OC)[C@@]2(Cl)c3c(OC(=O)[C@@]2(Cl)C1)cccc3
• 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: 13.0766 ± 0.0003 Å
• b: 8.0857 ± 0.0002 Å
• c: 14.076 ± 0.0004 Å
• α: 90°
• β: 90.35 ± 0.002°
• γ: 90°
• Cell volume: 1488.28 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No