Information card for entry 1507450

Structure parameters

• Chemical name: ((1R,3Z)-4,4,4-trifluoro-3-{[(2R)-2-(mthoxymethyl)pyrrolidin-1-yl]imino}-1- phenylbutyl)malonic acid dimethyl ester
• Formula: C21 H27 F3 N2 O5
• Calculated formula: C21 H27 F3 N2 O5
• SMILES: O(C)C(=O)C(C(=O)OC)[C@H](c1ccccc1)C/C(=N\N1CCC[C@H]1COC)C(F)(F)F
• Title of publication: Synthesis of Optically Active Trifluoromethylated Indolizidine Derivatives via Stereoselective Radical Cyclization
• Authors of publication: Okano, Takashi; Fumoto, Masataka; Kusukawa, Takahiro; Fujita, Makoto
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1571
• a: 12.229 ± 0.007 Å
• b: 12.229 ± 0.007 Å
• c: 15.675 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2344 ± 2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No