Information card for entry 4033540

Structure parameters

• Formula: C21 H32 O5
• Calculated formula: C21 H32 O5
• SMILES: O=C1C2=C[C@@](OO)(C(C)C)CC[C@@H]2[C@]2(CCC[C@](C(=O)OC)(C)[C@@H]2C1)C
• Title of publication: In Depth Analysis of Chiroptical Properties of Enones Derived from Abietic Acid.
• Authors of publication: Masnyk, Marek; Butkiewicz, Aleksandra; Górecki, Marcin; Luboradzki, Roman; Paluch, Piotr; Potrzebowski, Marek J.; Frelek, Jadwiga
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3547 - 3561
• a: 6.3525 ± 0.0003 Å
• b: 14.6783 ± 0.001 Å
• c: 20.3136 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1894.1 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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 all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No