Information card for entry 4027550

Structure parameters

• Formula: C13 H23 F2 N O2
• Calculated formula: C13 H23 F2 N O2
• SMILES: N12[C@@H]([C@@H]([C@@H](O)[C@@H]1C(F)(F)[C@H](CC2)C)O)CCCC
• Title of publication: Asymmetric Synthesis of gem-Difluoromethylenated Dihydroxypyrrolizidines and Indolizidines
• Authors of publication: Watcharaporn Thaharn; Teerawut Bootwicha; Darunee Soorukram; Chutima Kuhakarn; Samran Prabpai; Palangpon Kongsaeree; Patoomratana Tuchinda; Vichai Reutrakul; Manat Pohmakotr
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8465 - 8479
• a: 6.4369 ± 0.0002 Å
• b: 10.2183 ± 0.0002 Å
• c: 21.4391 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.14 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No