Information card for entry 1506743

Structure parameters

• Formula: C20 H31 Cl N2 O3
• Calculated formula: C20 H31 Cl N2 O3
• SMILES: [C@@H]1([C@@H]2[C@H]3C=C[C@H]([C@H]([C@@H]1N(C3=O)CCCC)C(=O)N2CCCC)OCC)Cl.[C@H]1([C@H]2[C@@H]3C=C[C@@H]([C@@H]([C@H]1N(C3=O)CCCC)C(=O)N2CCCC)OCC)Cl
• Title of publication: Asymmetry by electrophilic rearrangement of symmetric 2-pyridone photodimers.
• Authors of publication: Lim, Yeon-Hee; Li, Tindy; Chen, Peiling; Schreiber, Patrick; Kuznetsova, Larissa; Carroll, Patrick J.; Lauher, Joseph W.; Sieburth, Scott McN
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5413 - 5415
• a: 25.354 ± 0.002 Å
• b: 25.354 ± 0.002 Å
• c: 18.437 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10263.9 ± 1.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No