Information card for entry 7217846

Structure parameters

• Formula: C29 H46 O4
• Calculated formula: C29 H46 O4
• SMILES: O=C(O[C@H]1CC[C@]2([C@H](C1)CCC1=C3[C@](CC[C@]21O)([C@H](CC3=O)[C@H](C)CCCC(C)C)C)C)C
• Title of publication: Structure ‒ Chiroptical Properties Relationship of Cisoid Enones with α-Methylenecyclopentanone Unit
• Authors of publication: Szczepek, Wojciech Jan; Frelek, Jadwiga; Butkiewicz, Aleksandra; Górecki, Marcin; Wojcieszczyk, Ryszard K.; Luboradzki, Roman; Kwit, Marcin; Rode, Michal F.
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 11.405 ± 0.0002 Å
• b: 6.1854 ± 0.0001 Å
• c: 18.2916 ± 0.0003 Å
• α: 90°
• β: 90.461 ± 0.001°
• γ: 90°
• Cell volume: 1290.33 ± 0.04 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0305
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No