Information card for entry 4026138

Structure parameters

• Formula: C24 H24 B N3 O4
• Calculated formula: C24 H24 B N3 O4
• SMILES: B1(Nc2c3c(cccc3ccc2)N1)[C@@H]1[C@@H](C(=O)OC)N[C@H]([C@H]1C(=O)OC)c1ccccc1.B1(Nc2c3c(cccc3ccc2)N1)[C@H]1[C@H](C(=O)OC)N[C@@H]([C@@H]1C(=O)OC)c1ccccc1
• Title of publication: Silver-Catalyzed 1,3-Dipolar Cycloaddition of Azomethine Ylides with β-Boryl Acrylates
• Authors of publication: Ana López-Pérez; Marwin Segler; Javier Adrio; Juan C. Carretero
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1945 - 1948
• a: 5.4777 ± 0.0004 Å
• b: 12.6442 ± 0.001 Å
• c: 15.1084 ± 0.0013 Å
• α: 83.967 ± 0.005°
• β: 86.968 ± 0.006°
• γ: 86.5 ± 0.005°
• Cell volume: 1037.55 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.278
• Weighted residual factors for all reflections included in the refinement: 0.2907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes