Information card for entry 2243062

Structure parameters

• Common name: lapachol acetate
• Chemical name: 3-(3-Methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl acetate
• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• Title of publication: Crystal structure and Hirshfeld surface analysis of lapachol acetate 80 years after its first synthesis
• Authors of publication: Martínez-Cabrera, Miguel A.; Macías, Mario A.; Ferreira, Francisco; Pandolfi, Enrique; Barúa, Javier; Suescun, Leopoldo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1362 - 1366
• a: 12.0914 ± 0.0008 Å
• b: 9.4741 ± 0.0006 Å
• c: 12.7761 ± 0.0009 Å
• α: 90°
• β: 92.943 ± 0.004°
• γ: 90°
• Cell volume: 1461.64 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes