Information card for entry 1556161

Structure parameters

• Formula: C12 H9 Cl O4
• Calculated formula: C12 H9 Cl O4
• Title of publication: Asymmetric construction of spirocyclopentenebenzofuranone core structures via highly selective phosphine-catalyzed [3 + 2] cycloaddition reactions.
• Authors of publication: Albertshofer, Klaus; Tan, Bin; Barbas, 3rd, Carlos F
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 2958 - 2961
• a: 9.5934 ± 0.0017 Å
• b: 34.977 ± 0.006 Å
• c: 6.9856 ± 0.0013 Å
• α: 90°
• β: 111.154 ± 0.009°
• γ: 90°
• Cell volume: 2186.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0966
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No