Information card for entry 1513909

Structure parameters

• Common name: arai39
• Formula: C15 H13 N O3 S
• Calculated formula: C15 H13 N O3 S
• SMILES: S1c2c(cccc2)[C@H]([C@H]([C@@H]1c1ccccc1)N(=O)=O)O
• Title of publication: Diversity-Oriented Asymmetric Catalysis (DOAC): Stereochemically Divergent Synthesis of Thiochromanes Using an Imidazoline-Aminophenol-Nickel-Catalyzed Michael/Henry Reaction.
• Authors of publication: Arai, Takayoshi; Yamamoto, Yushi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1700 - 1703
• a: 10.0289 ± 0.0012 Å
• b: 11.1264 ± 0.0013 Å
• c: 24.23 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2703.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No