Information card for entry 1507205

Structure parameters

• Formula: C18 H22 O5
• Calculated formula: C18 H22 O5
• SMILES: O([C@]12OCC[C@@H]3[C@]42C(=C[C@@H](C\1=C/C(=O)OCC)C=C4)COC3)C
• Title of publication: Total synthesis of (-)-anisatin.
• Authors of publication: Ogura, Akihiro; Yamada, Kohei; Yokoshima, Satoshi; Fukuyama, Tohru
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1632 - 1635
• a: 7.895 ± 0.003 Å
• b: 12.619 ± 0.005 Å
• c: 15.784 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1572.5 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No