Information card for entry 7160875

Structure parameters

• Formula: C14 H11 Cl O3
• Calculated formula: C14 H11 Cl O3
• Title of publication: One-Pot Synthesis of 6H-Benzo[c]chromene and 6,7dihydrodibenzo[b,d]oxepine Scaffolds through Sequence Reaction of Oxidative Dearomatization and Dienone-Phenol Rearrangement
• Authors of publication: Yang, Bowei; An, Xinkun; Zhang, Tingting; He, Xie; Li, Yiyi; Wang, Mingan
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 34.384 ± 0.0008 Å
• b: 34.384 ± 0.0008 Å
• c: 3.8114 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4506.1 ± 0.5 ų
• Cell temperature: 117.6 ± 0.14 K
• Ambient diffraction temperature: 117.6 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No