Information card for entry 7244371

Structure parameters

• Formula: C26 H32 O4
• Calculated formula: C26 H32 O4
• Title of publication: Thermoneutral synthesis of spiro-1,4-cyclohexadienes by visible-light-driven dearomatization of benzylmalonates
• Authors of publication: Zhao, Quan-Qing; Rehbein, Julia; Reiser, Oliver
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 2772 - 2776
• a: 10.5639 ± 0.0001 Å
• b: 21.9239 ± 0.0002 Å
• c: 10.4796 ± 0.0001 Å
• α: 90°
• β: 111.989 ± 0.001°
• γ: 90°
• Cell volume: 2250.54 ± 0.04 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1059
• 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: Yes
• Has Fobs: No