Information card for entry 4030136

Structure parameters

• Formula: C20 H18 N2 O4
• Calculated formula: C20 H18 N2 O4
• SMILES: C1[C@@H](CN(=O)=O)c2c([C@@]3(O)[C@@]41O[C@H](Nc1c4cccc1)C=C3)cccc2.C1[C@H](CN(=O)=O)c2c([C@]3(O)[C@]41O[C@@H](Nc1c4cccc1)C=C3)cccc2
• Title of publication: Photoassisted diversity-oriented synthesis: accessing 2,6-epoxyazocane (oxamorphan) cores.
• Authors of publication: Mukhina, Olga A.; Kumar, N. N. Bhuvan; Cowger, Teresa M.; Kutateladze, Andrei G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 10956 - 10971
• a: 7.4392 ± 0.0002 Å
• b: 21.5625 ± 0.0006 Å
• c: 10.4467 ± 0.0003 Å
• α: 90°
• β: 101.744 ± 0.001°
• γ: 90°
• Cell volume: 1640.65 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No