Information card for entry 7153698

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: Oc1c(C)c(C)c2O[C@@](C(=O)OC)(C)CCc2c1C
• Title of publication: Chromane helicity rule - scope and challenges based on an ECD study of various trolox derivatives.
• Authors of publication: Górecki, Marcin; Suszczyńska, Agata; Woźnica, Magdalena; Baj, Aneta; Wolniak, Michał; Cyrański, Michał K; Witkowski, Stanisław; Frelek, Jadwiga
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 2235 - 2254
• a: 7.1858 ± 0.0003 Å
• b: 21.2747 ± 0.0008 Å
• c: 8.7923 ± 0.0004 Å
• α: 90°
• β: 97.085 ± 0.004°
• γ: 90°
• Cell volume: 1333.87 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No