Information card for entry 7132153

Structure parameters

• Chemical name: NJ-02
• Formula: C32 H37 Br O2
• Calculated formula: C32 H37 Br O2
• SMILES: Brc1c([C@H](c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C[C@@H]2C(=O)c3c(cccc3)CC2)cccc1.Brc1c([C@@H](c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C[C@H]2C(=O)c3c(cccc3)CC2)cccc1
• Title of publication: Site-selective ring opening of bicyclo[n.1.0]alkanols: An Fe(II)-catalyzed 1,6-conjugate addition to p-quinone methides
• Authors of publication: Jha, Neha; Mondal, Subhadip; Kapur, Manmohan
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 8.8874 ± 0.0013 Å
• b: 11.678 ± 0.0017 Å
• c: 12.9106 ± 0.0017 Å
• α: 91.085 ± 0.008°
• β: 93.65 ± 0.008°
• γ: 91.818 ± 0.008°
• Cell volume: 1336.3 ± 0.3 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No