Information card for entry 4035490

Structure parameters

• Formula: C21 H32 O4
• Calculated formula: C21 H32 O4
• SMILES: O=C1C[C@H]2[C@](C(=O)OC)(CCC[C@@]2([C@@H]2[C@@]1(O)C=C(CC2)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: 5.97161 ± 0.00005 Å
• b: 24.9992 ± 0.0002 Å
• c: 25.2644 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3771.61 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No