Information card for entry 4024777

Structure parameters

• Formula: C11 H13 Br N2 O
• Calculated formula: C11 H13 Br N2 O
• SMILES: Brc1ccc(CN2[C@H](C(=O)N)CC2)cc1
• Title of publication: Highly Efficient and Enantioselective Biotransformations of Racemic Azetidine-2-carbonitriles and Their Synthetic Applications
• Authors of publication: Dong-Hui Leng; De-Xiang Wang; Jie Pan; Zhi-Tang Huang; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6077 - 6082
• a: 7.3048 ± 0.0006 Å
• b: 8.26 ± 0.0006 Å
• c: 9.2431 ± 0.0008 Å
• α: 90°
• β: 92.177 ± 0.004°
• γ: 90°
• Cell volume: 557.3 ± 0.08 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No