Information card for entry 4120951

Structure parameters

• Formula: C11 H15 Br N2 O
• Calculated formula: C11 H15 Br N2 O
• SMILES: [Br-].O=C1[C@@]([NH2+]N)(CCc2c1cccc2)C
• Title of publication: Development of a Chiral Bis(guanidino)iminophosphorane as an Uncharged Organosuperbase for the Enantioselective Amination of Ketones
• Authors of publication: Tadahiro Takeda; Masahiro Terada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15306 - 15309
• a: 6.43119 ± 0.00019 Å
• b: 11.1622 ± 0.0004 Å
• c: 16.6648 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1196.3 ± 0.07 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No