Information card for entry 7156619

Structure parameters

• Formula: C13 H10 Br Cl N2 O2
• Calculated formula: C13 H10 Br Cl N2 O2
• Title of publication: Organocatalyzed asymmetric tandem conjugate addition-protonation of isocyanoacetates to 2-chloroacrylonitrile.
• Authors of publication: Yu, Kun-Ming; Zhu, Hui-Kai; Zhao, Xiao-Li; Shi, Min; Zhao, Mei-Xin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 639 - 645
• a: 5.9701 ± 0.0002 Å
• b: 7.3338 ± 0.0003 Å
• c: 31.4408 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1376.59 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No