Information card for entry 2244062

Structure parameters

• Common name: PRAAQ
• Chemical name: 1-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea
• Formula: C18 H14 N2 O3 S
• Calculated formula: C18 H14 N2 O3 S
• SMILES: S=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1)NC(=O)CC
• Title of publication: Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea
• Authors of publication: Ifeanyieze, Kenechukwu J.; Ayiya, Bikimi B.; Okpareke, Obinna C.; Groutso, Tatiana V.; Asegbeloyin, Jonnie N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 7.3003 ± 0.0001 Å
• b: 18.9557 ± 0.0003 Å
• c: 21.9045 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3031.2 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No