Information card for entry 7132152

Structure parameters

• Chemical name: NJ05
• Formula: C32 H37 Cl O2
• Calculated formula: C32 H37 Cl O2
• SMILES: Clc1ccc(cc1)[C@H](c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[C@@H]1c2c(cccc2)CCC(=O)C1.Clc1ccc(cc1)[C@@H](c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[C@H]1c2c(cccc2)CCC(=O)C1
• 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: 12.297 ± 0.0008 Å
• b: 12.7194 ± 0.0009 Å
• c: 17.677 ± 0.0011 Å
• α: 90°
• β: 98.366 ± 0.003°
• γ: 90°
• Cell volume: 2735.4 ± 0.3 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2402
• Weighted residual factors for all reflections included in the refinement: 0.2594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No