Information card for entry 7055121

Structure parameters

• Formula: C15 H12 O4
• Calculated formula: C15 H12 O4
• SMILES: c1cccc2C(=O)C3=C([C@@H]([C@@H](C(=C)C)O3)O)C(=O)c12
• Title of publication: Conversion of lapachol to lomatiol: synthesis of novel naphthoquinone derivatives
• Authors of publication: Eyong, Kenneth O.; Chinthapally, Kiran; Senthilkumar, Soundararasu; Lamshöft, Marc; Folefoc, Gabriel N.; Baskaran, Sundarababu
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9611
• a: 10.439 ± 0.003 Å
• b: 5.0804 ± 0.0019 Å
• c: 11.712 ± 0.004 Å
• α: 90°
• β: 99.816 ± 0.014°
• γ: 90°
• Cell volume: 612 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No