Information card for entry 8106262

Structure parameters

• Formula: C15 H19 N3 O3 S
• Calculated formula: C15 H19 N3 O3 S
• Title of publication: Crystal structure of tert-butyl (2-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl)carbamate, C15H19N3O3S
• Authors of publication: Zong, Hai-Tao; Bian, Lin-Yan; Yan, Ling-Ling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 687 - 688
• a: 8.682 ± 0.008 Å
• b: 9.7 ± 0.008 Å
• c: 11.273 ± 0.01 Å
• α: 90.681 ± 0.014°
• β: 112.624 ± 0.013°
• γ: 112.632 ± 0.013°
• Cell volume: 794.5 ± 1.2 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: 0.0533
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No