Information card for entry 1502616

Structure parameters

• Chemical name: 3c
• Formula: C20 H26 N2 O2
• Calculated formula: C20 H26 N2 O2
• SMILES: C1(=O)[C@@]23[C@@](c4ccccc4N1CCC)(C)C[C@H]3CN(C2=O)CCC.C1(=O)[C@]23[C@](c4ccccc4N1CCC)(C)C[C@@H]3CN(C2=O)CCC
• Title of publication: Asymmetric intramolecular cyclobutane formation via photochemical reaction of N,N-diallyl-2-quinolone-3-carboxamide using a chiral crystalline environment.
• Authors of publication: Yagishita, Fumitoshi; Sakamoto, Masami; Mino, Takashi; Fujita, Tsutomu
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6168 - 6171
• a: 15.726 ± 0.005 Å
• b: 9.432 ± 0.003 Å
• c: 12.59 ± 0.004 Å
• α: 90°
• β: 103.66 ± 0.004°
• γ: 90°
• Cell volume: 1814.6 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No