Information card for entry 4037610

Structure parameters

• Common name: frosj01
• Formula: C23 H25 N O2
• Calculated formula: C23 H25 N O2
• SMILES: O[C@@]1(C(=O)C(=C[C@]1(CN1CCCC1)C)c1ccccc1)c1ccccc1.O[C@]1(C(=O)C(=C[C@@]1(CN1CCCC1)C)c1ccccc1)c1ccccc1
• Title of publication: No acid required: 4π and 6π electrocyclization reactions of dienyl diketones for the synthesis of cyclopentenones and 2H-Pyrans.
• Authors of publication: Jacob, Steven D.; Brooks, Joshua L.; Frontier, Alison J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10296 - 10302
• a: 20.428 ± 0.003 Å
• b: 40.293 ± 0.005 Å
• c: 9.1395 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7522.8 ± 1.7 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No