Information card for entry 7241383

Structure parameters

• Formula: C21 H16 Cl N3 S
• Calculated formula: C21 H16 Cl N3 S
• Title of publication: Sodium pyruvate as a peroxide scavenger in aerobic oxidation under carbene catalysis
• Authors of publication: Wang, Guanjie; Wei, Chenlong; Hong, Xianfang; Fu, Zhenqian; Huang, Wei
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 20
• Pages of publication: 6819 - 6826
• a: 8.4738 ± 0.0005 Å
• b: 9.6099 ± 0.0006 Å
• c: 12.106 ± 0.0009 Å
• α: 88.37 ± 0.002°
• β: 69.823 ± 0.002°
• γ: 84.352 ± 0.002°
• Cell volume: 920.81 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No