Information card for entry 4034277

Structure parameters

• Formula: C18 H26 N4 O5
• Calculated formula: C18 H26 N4 O5
• SMILES: O([C@@H]1[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@H](N=N#N)C[C@@H]1O)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: 5.8397 ± 0.0004 Å
• b: 11.6308 ± 0.0007 Å
• c: 14.2713 ± 0.0008 Å
• α: 90°
• β: 94.727 ± 0.004°
• γ: 90°
• Cell volume: 966.02 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No