Information card for entry 7152682

Structure parameters

• Formula: C22 H17 Cl O5
• Calculated formula: C22 H17 Cl O5
• Title of publication: DABCO and Bu3P catalyzed [4 + 2] and [3 + 2] cycloadditions of 3-acyl-2H-chromen-ones and ethyl 2,3-butadienoate.
• Authors of publication: Wang, Ying; Yu, Zhi-Hua; Zheng, Hu-Fei; Shi, De-Qing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 38
• Pages of publication: 7739 - 7746
• a: 9.7129 ± 0.0016 Å
• b: 10.5113 ± 0.0017 Å
• c: 10.7041 ± 0.0017 Å
• α: 107.55 ± 0.002°
• β: 105.744 ± 0.002°
• γ: 98.461 ± 0.002°
• Cell volume: 971.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No