Information card for entry 7130852

Structure parameters

• Formula: C15 H15 N O S
• Calculated formula: C15 H15 N O S
• SMILES: S=C1N(C[C@@]23[C@@H]1[C@@H]2c1ccc(cc1C=C3)OC)C
• Title of publication: Highly Enantioselective Synthesis of Norcaradiene Derivatives from Naphthyl Diazoacetamides Using a Ru(II)-Pheox Complex
• Authors of publication: Otog, Nansalmaa; Gantogos, Bilguun; Fujisawa, Ikuhide; Iwasa, Seiji
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 6.4659 ± 0.0014 Å
• b: 7.0218 ± 0.0015 Å
• c: 14.113 ± 0.003 Å
• α: 90°
• β: 94.163 ± 0.004°
• γ: 90°
• Cell volume: 639.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No