Information card for entry 7108542

Structure parameters

• Formula: C11 H14 F2 N2 O4
• Calculated formula: C11 H14 F2 N2 O4
• SMILES: FC1(F)[C@@H](N2C(=O)NC(=O)C(=C2)C)[C@@H]([C@H]1CO)CO.FC1(F)[C@H](N2C(=O)NC(=O)C(=C2)C)[C@H]([C@@H]1CO)CO
• Title of publication: Tuning efficiency of the 4-exo-trig cyclization by the electronic effect: ring closure of 3,3-difluoro-4-pentenyl carbon radicals and synthesis of a gem-difluorocyclobutane nucleoside
• Authors of publication: Hiroki Kumamoto; Sachiko Kawahigashi; Hiromi Wakabayashi; Tomohiko Nakano; Tomoko Miyaike; Yasuyuki Kitagawa; Hiroshi Abe; Mika Ito; Kazuhiro Haraguchi; Jan Balzarini; Masanori Baba; Hiromichi Tanaka
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10993
• a: 19.14 ± 0.03 Å
• b: 6.288 ± 0.009 Å
• c: 19.81 ± 0.03 Å
• α: 90°
• β: 91.934 ± 0.015°
• γ: 90°
• Cell volume: 2383 ± 6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No