Information card for entry 4034276

Structure parameters

• Formula: C15 H19 Cl N O3
• Calculated formula: C15 H19 Cl N O3
• SMILES: [Cl-].O([C@@H]1[C@@H]([NH3+])C=CC[C@@H]1OC(=O)C)Cc1ccccc1
• Title of publication: Stereoselective Synthesis of Highly Functionalized 5- and 6-Membered Aminocyclitols Starting with a Readily Available 2-Azetidinone.
• Authors of publication: Achary, Raghavendra; Kim, Hyeong Rae; Lee, Hyeon-Kyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4263 - 4272
• a: 5.6069 ± 0.0002 Å
• b: 8.4799 ± 0.0003 Å
• c: 32.8891 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.74 ± 0.1 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.068
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No