Information card for entry 7055123

Structure parameters

• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)C[C@@H]([C@@](C)(CO)O)O2.C12=C(C(=O)c3c(C1=O)cccc3)C[C@H]([C@](C)(CO)O)O2
• 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: 7.3939 ± 0.0004 Å
• b: 19.7414 ± 0.0011 Å
• c: 8.5702 ± 0.0004 Å
• α: 90°
• β: 95.998 ± 0.002°
• γ: 90°
• Cell volume: 1244.11 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No