Information card for entry 7153455

Structure parameters

• Formula: C7 H10 I N O2
• Calculated formula: C7 H10 I N O2
• SMILES: I[C@@H]1COC[C@@H]2N(C(=O)C2)C1
• Title of publication: Highly efficient and enantioselective biotransformations of β-lactam carbonitriles and carboxamides and their synthetic applications.
• Authors of publication: Leng, Dong-Hui; Wang, De-Xian; Huang, Zhi-Tang; Wang, Mei-Xiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4736 - 4743
• a: 6.634 ± 0.003 Å
• b: 9.052 ± 0.003 Å
• c: 14.778 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 887.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No