Information card for entry 4119128

Structure parameters

• Common name: closed-1b
• Formula: C16 H20 B Cl N2
• Calculated formula: C16 H20 B Cl N2
• SMILES: [B]12(c3ccccc3C[NH]1C)c1ccccc1C[NH+]2C.[Cl-]
• Title of publication: Importance of Open Structure of Nonmetal Based Catalyst in Hydrogen Bond Promoted Methanolysis of Activated Amide: Structure Dynamics between Monomer and Dimer Enabling Recombinant Covalent, Dative, and Hydrogen Bonds
• Authors of publication: Oishi, Shunsuke; Yoshimoto, Junichi; Saito, Susumu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 25
• Pages of publication: 8748 - 8749
• a: 10.165 ± 0.005 Å
• b: 10.657 ± 0.005 Å
• c: 15.576 ± 0.007 Å
• α: 91.12 ± 0.006°
• β: 96.552 ± 0.006°
• γ: 112.679 ± 0.007°
• Cell volume: 1543 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1832
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4104628
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No