Information card for entry 7224052

Structure parameters

• Formula: C18 H18 Cl2 I N
• Calculated formula: C18 H18 Cl2 I N
• SMILES: IC[C@@H]1N([C@@H](C1(C)C)c1cc(Cl)c(Cl)cc1)c1ccccc1.IC[C@H]1N([C@H](C1(C)C)c1cc(Cl)c(Cl)cc1)c1ccccc1
• Title of publication: Diastereoselective Synthesis of 3,3-Dimethylazetidines via Intramolecular Iodine-Mediated Cyclization Reaction
• Authors of publication: jin, hai-shan; sun, rui; zhou, wei; zhao, li-ming
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 20.9498 ± 0.0007 Å
• b: 12.8783 ± 0.0004 Å
• c: 16.4392 ± 0.0006 Å
• α: 90°
• β: 123.777 ± 0.002°
• γ: 90°
• Cell volume: 3686.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No