Information card for entry 4035491

Structure parameters

• Formula: C21 H32 O3
• Calculated formula: C21 H32 O3
• SMILES: O(C(=O)[C@@]1(CCC[C@@]2([C@H]3CCC(=C[C@@H]3C(=O)C[C@@H]12)C(C)C)C)C)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: 8.722 ± 0.0001 Å
• b: 11.3175 ± 0.0001 Å
• c: 18.7629 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.11 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No