Information card for entry 2242726

Structure parameters

• Chemical name: 2-(Prop-2-yn-1-yloxy)naphthalene-1,4-dione
• Formula: C13 H8 O3
• Calculated formula: C13 H8 O3
• SMILES: O=C1C(=CC(=O)c2ccccc12)OCC#C
• Title of publication: Two polymorphs of 2-(prop-2-yn-1-yloxy)naphthalene-1,4-dione: solvent-dependent crystallization
• Authors of publication: Melo Ottoni, Flaviano; Isidório, Raquel Geralda; Alves, Ricardo José; Speziali, Nivaldo Lúcio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1731 - 1734
• a: 10.0911 ± 0.0007 Å
• b: 4.8021 ± 0.0003 Å
• c: 20.8939 ± 0.0015 Å
• α: 90°
• β: 91.174 ± 0.007°
• γ: 90°
• Cell volume: 1012.27 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No