Information card for entry 7159661

Structure parameters

• Formula: C33 H27 I N2 O2
• Calculated formula: C33 H27 I N2 O2
• SMILES: Ic1c[nH]c(C(=O)[C@@H]2[C@@H](c3ccc(cc3)C)[C@@H]([C@H]2c2ccc(c3ccccc3)cc2)C(=O)c2[nH]ccc2)c1
• Title of publication: Visible-light-driven enantioselective intermolecular [2 + 2] photocyclization utilizing bathochromic excitation mediated by a chiral phosphoric acid.
• Authors of publication: Uchikura, Tatsuhiro; Takahashi, Kazuki; Oishi, Tatsushi; Akiyama, Takahiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 46
• Pages of publication: 9138 - 9142
• a: 9.065 ± 0.0002 Å
• b: 25.6508 ± 0.0007 Å
• c: 12.7514 ± 0.0003 Å
• α: 90°
• β: 97.158 ± 0.002°
• γ: 90°
• Cell volume: 2941.9 ± 0.12 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.1288
• Weighted residual factors for significantly intense reflections: 0.3507
• Weighted residual factors for all reflections included in the refinement: 0.3535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No