Information card for entry 4026902

Structure parameters

• Formula: C15 H19 F2 N O3
• Calculated formula: C15 H19 F2 N O3
• SMILES: FC1(F)[C@]2(N[C@@H]([C@H](O)[C@H]1OCc1ccccc1)CCC2)O.FC1(F)[C@@]2(N[C@H]([C@@H](O)[C@@H]1OCc1ccccc1)CCC2)O
• 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: 11.428 ± 0.003 Å
• b: 24.352 ± 0.006 Å
• c: 10.474 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2914.9 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No