Information card for entry 4021935

Structure parameters

• Formula: C12 H16 Br N3 O S2
• Calculated formula: C12 H16 Br N3 O S2
• SMILES: [Br-].S=C1SCCN1C(=O)c1c[n+](ccc1N(C)C)C
• Title of publication: New Class of Pyridine Catalyst Having a Conformation Switch System: Asymmetric Acylation of Various sec-Alcohols
• Authors of publication: Shinji Yamada; Tomoko Misono; Yuko Iwai; Ayako Masumizu; Yukiko Akiyama
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6872 - 6880
• a: 9.6935 ± 0.0011 Å
• b: 11.6333 ± 0.0014 Å
• c: 8.035 ± 0.0011 Å
• α: 108.982 ± 0.009°
• β: 100.171 ± 0.01°
• γ: 70.47 ± 0.009°
• Cell volume: 805.17 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2759
• Weighted residual factors for all reflections included in the refinement: 0.2808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No