Information card for entry 7132045

Structure parameters

• Common name: chemical 1'
• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: O1N2[C@@](C[C@H]1c1ccccc1)(CC12CCC1)C(=O)OCC.O1N2[C@](C[C@@H]1c1ccccc1)(CC12CCC1)C(=O)OCC
• Title of publication: Diversifying chemical space of DNA-encoded libraries: synthesis of 2-oxa-1-azaspiro(bicyclo[3.2.0])heptanes on-DNA <i>via</i> visible light-mediated energy transfer catalysis.
• Authors of publication: Matsuo, Bianca; Kim, Saegun; Shreiber, Scott T.; Levitre, Guillaume; Li, Longbo; Crane, Erika A.; McClain, Edward J.; Voight, Eric A.; Molander, Gary A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 8.7856 ± 0.0001 Å
• b: 32.093 ± 0.0003 Å
• c: 5.2676 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1485.23 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No