Information card for entry 2004437

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=Cc1c(O)cc(c2c1C[C@@H]([C@@H](C2)O)C(O)(C)C)C
• Title of publication: Emmotin 2: (2<i>R</i>,3<i>S</i>)-2,6-Dihydroxy-3-(1-hydroxy-1-methylethyl)-8-methyl-1,2,3,4-tetrahydronaphthalene-5-carbaldehyde
• Authors of publication: De Simone, C. A.; Goulart, M. O. F.; Pereira, M. A.; Zukerman-Schpector, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 117 - 118
• a: 9.851 ± 0.001 Å
• b: 10.563 ± 0.002 Å
• c: 12.933 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1345.8 ± 0.4 ų
• Cell temperature: 292 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: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0493
• Goodness-of-fit parameter for significantly intense reflections: 1.41
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No