Information card for entry 2242612

Structure parameters

• Common name: C-propargyl lawsone
• Chemical name: 2-Hydroxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione
• Formula: C13 H8 O3
• Calculated formula: C13 H8 O3
• SMILES: OC1=C(C(=O)c2ccccc2C1=O)CC#C
• Title of publication: Crystal structure of 2-hydroxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione
• Authors of publication: Raquel Geralda, Isidório; Flaviano Melo, Ottoni; Ricardo José, Alves; Nivaldo Lúcio, Speziali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1319 - 1321
• a: 5.3695 ± 0.0004 Å
• b: 9.5278 ± 0.0008 Å
• c: 10.2972 ± 0.0009 Å
• α: 96.814 ± 0.007°
• β: 93.432 ± 0.007°
• γ: 102.977 ± 0.007°
• Cell volume: 507.68 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No