Information card for entry 7157547

Structure parameters

• Formula: C22 H19 Cl N3 O3 S
• Calculated formula: C20 H16 Cl N3 O2
• Title of publication: Sulfur-mediated synthesis of unsymmetrically substituted N-aryl oxalamides by the cascade thioamidation/cyclocondensation and hydrolysis reaction.
• Authors of publication: Tikhonova, Tatyana A.; Ilment, Nikita V.; Lyssenko, Konstantin A.; Zavarzin, Igor V.; Volkova, Yulia A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 5050 - 5060
• a: 35.957 ± 0.003 Å
• b: 6.1171 ± 0.0005 Å
• c: 19.5083 ± 0.0015 Å
• α: 90°
• β: 96.604 ± 0.002°
• γ: 90°
• Cell volume: 4262.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2045
• 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: Yes
• Has Fobs: No