Information card for entry 7120627

Structure parameters

• Formula: C42 H32 O3
• Calculated formula: C42 H32 O3
• SMILES: O1[C@@]2(Oc3ccccc3[C@H]([C@@H]2c2ccccc2[C@]21Oc1c([C@@H](C2)c2ccccc2)cccc1)c1ccccc1)c1ccccc1.O1[C@]2(Oc3ccccc3[C@@H]([C@H]2c2ccccc2[C@@]21Oc1c([C@H](C2)c2ccccc2)cccc1)c1ccccc1)c1ccccc1
• Title of publication: Synergistic silver/scandium catalysis for divergent synthesis of skeletally diverse chromene derivatives
• Authors of publication: Jiang, Bo; Liu, Shuai; Chen, Ke; Lan, Xin-Chan; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.6945 ± 0.0011 Å
• b: 13.2531 ± 0.0012 Å
• c: 13.4125 ± 0.0013 Å
• α: 100.913 ± 0.002°
• β: 112.5 ± 0.003°
• γ: 104.312 ± 0.002°
• Cell volume: 1614 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2165
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No