Information card for entry 7238936

Structure parameters

• Formula: C28 H19 Cl N2 O3
• Calculated formula: C28 H19 Cl N2 O3
• Title of publication: Selective synthesis of oxygen-containing heterocycles via tandem reactions of 1,2-allenic ketones with ethyl 4-chloroacetoacetate
• Authors of publication: Wang, Qiang; Xu, Zhouqing; Fan, Xuesen
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 13
• Pages of publication: 4156
• a: 9.592 ± 0.002 Å
• b: 10.08 ± 0.003 Å
• c: 11.857 ± 0.003 Å
• α: 89.893 ± 0.01°
• β: 76.026 ± 0.007°
• γ: 80.083 ± 0.008°
• Cell volume: 1094.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No