Information card for entry 7055120

Structure parameters

• Formula: C16 H15 Br O3
• Calculated formula: C16 H15 Br O3
• SMILES: BrC1Cc2c(c(c3ccccc3c2OC1(C)C)C=O)O
• 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: 10.998 ± 0.002 Å
• b: 6.197 ± 0.0012 Å
• c: 21.583 ± 0.004 Å
• α: 90°
• β: 103.25 ± 0.03°
• γ: 90°
• Cell volume: 1431.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No