Information card for entry 1507812

Structure parameters

• Common name: 2-Formyl-3-(4-fluorophenyl)bicyclo[2.2.1]hept-5-en-2-yl carbamothioate
• Formula: C21 H26 F N O2 S
• Calculated formula: C21 H26 F N O2 S
• SMILES: [C@]1([C@@H](c2ccc(cc2)F)[C@@H]2C[C@H]1C=C2)(SC(=O)N(C(C)C)C(C)C)C=O
• Title of publication: Enantioselective Diels-Alder reaction of α-(acylthio)acroleins: a new entry to sulfur-containing chiral quaternary carbons.
• Authors of publication: Sakakura, Akira; Yamada, Hiroki; Ishihara, Kazuaki
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 2972 - 2975
• a: 8.1417 ± 0.0017 Å
• b: 14.59 ± 0.003 Å
• c: 17.092 ± 0.004 Å
• α: 90°
• β: 102.781 ± 0.004°
• γ: 90°
• Cell volume: 1980 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No