Information card for entry 1512054

Structure parameters

• Formula: C15 H13 Br N2 O
• Calculated formula: C15 H13 Br N2 O
• SMILES: Brc1ccc([C@H](N(O)Cc2ccccc2)C#N)cc1
• Title of publication: Magnesium‒Tartramide Complex Mediated Asymmetric Strecker-Type Reaction of Nitrones Using Cyanohydrin
• Authors of publication: Sakai, Takahiro; Soeta, Takahiro; Endo, Kohei; Fujinami, Shuhei; Ukaji, Yutaka
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2422
• a: 4.546 ± 0.002 Å
• b: 12.028 ± 0.005 Å
• c: 25.78 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1409.6 ± 1 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123.2 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: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No