Information card for entry 4519401

Structure parameters

• Formula: C25 H43 N O14
• Calculated formula: C25 H43 N O14
• SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)O[C@@H](C#N)c1ccccc1.OCCCCC.O.O
• Title of publication: Insights Into the Properties of Amygdalin Solvatomorphs: X-ray Structures, Intermolecular Interactions, and Transformations.
• Authors of publication: Zhang, Tingting; Yang, Shiying; Zhang, Baoxi; Yang, Dezhi; Lu, Yang; Du, Guanhua
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 8906 - 8918
• a: 9.41201 ± 0.00005 Å
• b: 7.9414 ± 0.00005 Å
• c: 19.98256 ± 0.00011 Å
• α: 90°
• β: 97.5366 ± 0.0005°
• γ: 90°
• Cell volume: 1480.68 ± 0.015 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0328
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No