Information card for entry 1569214

Structure parameters

• Common name: Cycloheptanone
• Chemical name: 3-phenyl-3-(2,4,6-trimethoxyphenyl)cycloheptan-1-one
• Formula: C22 H26 O4
• Calculated formula: C22 H26 O4
• SMILES: O(c1cc(OC)cc(OC)c1C1(c2ccccc2)CC(=O)CCCC1)C
• Title of publication: Photocatalyzed Dowd-Beckwith radical-polar crossover reaction for the synthesis of medium-sized carbocyclic compounds.
• Authors of publication: Singha, Tushar; Kadam, Ganesh Arjun; Hari, Durga Prasad
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 6930 - 6935
• a: 7.9842 ± 0.0004 Å
• b: 21.6573 ± 0.0012 Å
• c: 21.6791 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3748.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No