Information card for entry 1568486

Structure parameters

• Formula: C24 H31 N O6
• Calculated formula: C24 H31 N O6
• SMILES: O(C(=O)N1c2ccccc2[C@@H]2[C@]1(CC12CC(C1)C(=O)OCC)C(=O)OCC)C(C)(C)C.O(C(=O)N1c2ccccc2[C@H]2[C@@]1(CC12CC(C1)C(=O)OCC)C(=O)OCC)C(C)(C)C
• Title of publication: Dearomative intermolecular [2 + 2] photocycloaddition for construction of C(sp³)-rich heterospirocycles on-DNA.
• Authors of publication: Li, Longbo; Matsuo, Bianca; Levitre, Guillaume; McClain, Edward J.; Voight, Eric A.; Crane, Erika A.; Molander, Gary A.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2713 - 2720
• a: 22.0386 ± 0.0015 Å
• b: 13.2446 ± 0.0003 Å
• c: 11.5475 ± 0.0008 Å
• α: 90°
• β: 137.586 ± 0.013°
• γ: 90°
• Cell volume: 2273.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No