Information card for entry 7232306

Structure parameters

• Formula: C13 H9 N O3
• Calculated formula: C13 H9 N O3
• Title of publication: Organocatalyzed carboxylative cyclization of propargylic amides with atmospheric CO2 towards oxazolidine-2,4-diones
• Authors of publication: Zhou, Hui; Mu, Sen; Ren, Bai-Hao; Zhang, Rui; Lu, Xiao-Bing
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 991
• a: 6.561 ± 0.0003 Å
• b: 7.0809 ± 0.0004 Å
• c: 12.0629 ± 0.0006 Å
• α: 89.067 ± 0.004°
• β: 87.281 ± 0.003°
• γ: 78.757 ± 0.003°
• Cell volume: 549.03 ± 0.05 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: 0.0861
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.218
• 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: No
• Has Fobs: No