Information card for entry 7132889

Structure parameters

• Formula: C16 H21 N O2
• Calculated formula: C16 H21 N O2
• SMILES: OC[C@@H](N1C(=O)CC[C@H](c2ccccc2)CC1)C=C.OC[C@H](N1C(=O)CC[C@@H](c2ccccc2)CC1)C=C
• Title of publication: Stereocontrol in an intermolecular Schmidt reaction of equilibrating hydroxyalkyl allylic azides.
• Authors of publication: Liu, Ruzhang; Wang, Juan; Wu, Hao; Quan, Xianfeng; Wang, Shilin; Guo, Jiandong; Wang, Yang; Li, Heting
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 32
• Pages of publication: 4362 - 4365
• a: 21.9697 ± 0.0013 Å
• b: 6.3504 ± 0.0003 Å
• c: 23.532 ± 0.0013 Å
• α: 90°
• β: 114.886 ± 0.002°
• γ: 90°
• Cell volume: 2978.3 ± 0.3 ų
• Cell temperature: 296.13 K
• Ambient diffraction temperature: 296.13 K
• Number of distinct elements: 4
• 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: 0.1179
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No