Information card for entry 4026901

Structure parameters

• Formula: C16 H21 F2 N O3
• Calculated formula: C16 H21 F2 N O3
• SMILES: FC1(F)[C@@]2(O)N([C@@H]([C@H](O)[C@H]1OCc1ccccc1)CCC2)C.FC1(F)[C@]2(O)N([C@H]([C@@H](O)[C@@H]1OCc1ccccc1)CCC2)C
• Title of publication: Executing and Rationalizing the Synthesis of a Difluorinated Analogue of a Ring-Expanded Calystegine B2
• Authors of publication: Sara H. Kyne; Jonathan A. L. Miles; Jonathan M. Percy; Kuldip Singh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 991 - 998
• a: 6.702 ± 0.0018 Å
• b: 16.936 ± 0.004 Å
• c: 13.275 ± 0.004 Å
• α: 90°
• β: 90.508 ± 0.006°
• γ: 90°
• Cell volume: 1506.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No