Information card for entry 7232700

Structure parameters

• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• Title of publication: Synthesis of functionalized 3-isochromanones via metal-free intramolecular alkoxylation-initiated cascade cyclization
• Authors of publication: Zhang, Ying-Qi; Zhu, Xin-Qi; Xu, Yin; Bu, Hao-Zhen; Wang, Jia-Le; Zhai, Tong-Yi; Zhou, Jin-Mei; Ye, Long-Wu
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 3023
• a: 6.7747 ± 0.0003 Å
• b: 6.9936 ± 0.0002 Å
• c: 10.2745 ± 0.0004 Å
• α: 90°
• β: 99.508 ± 0.004°
• γ: 90°
• Cell volume: 480.11 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No