Information card for entry 8105217

Structure parameters

• Formula: C21 H21 N3 O4 S
• Calculated formula: C21 H21 N3 O4 S
• Title of publication: Synthesis and crystal structure of 4-(3-acetyl-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one, C21H21N3O4S
• Authors of publication: Yu, Xiang; Chen, Ya-Fang; Huang, Guo-Juan; Zhang, You-Fang; Yang, Wu-De
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 561 - 562
• a: 9.4256 ± 0.0009 Å
• b: 10.1906 ± 0.0009 Å
• c: 11.6539 ± 0.0009 Å
• α: 101.896 ± 0.007°
• β: 104.77 ± 0.008°
• γ: 93.271 ± 0.008°
• Cell volume: 1052.02 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No