Information card for entry 7157885

Structure parameters

• Formula: C26 H24 O4
• Calculated formula: C26 H24 O4
• SMILES: O(C)c1ccc([C@H]2[C@H]3C(=O)c4c(OC[C@H]3[C@@H]2c2ccccc2)cccc4)c(OC)c1.O(C)c1ccc([C@@H]2[C@@H]3C(=O)c4c(OC[C@@H]3[C@H]2c2ccccc2)cccc4)c(OC)c1
• Title of publication: Synthesis of benzofused cyclobutaoxepanones <i>via</i> intramolecular annulation of <i>o</i>-cinnamyl chalcones.
• Authors of publication: Chang, Meng-Yang; Tsai, Min-Chen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2254 - 2268
• a: 9.4174 ± 0.0005 Å
• b: 10.5047 ± 0.0005 Å
• c: 11.707 ± 0.0006 Å
• α: 92.823 ± 0.002°
• β: 108.693 ± 0.002°
• γ: 109.839 ± 0.002°
• Cell volume: 1015.58 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No