Information card for entry 1508634

Structure parameters

• Common name: 3-amino-6-methoxychroman-4-one
• Chemical name: 3-(2-trimethylsilylethansulfonyl)amido-6-methoxychroman-4-one
• Formula: C15 H23 N O5 S Si
• Calculated formula: C15 H23 N O5 S Si
• SMILES: S(=O)(=O)(N[C@H]1C(=O)c2cc(OC)ccc2OC1)CC[Si](C)(C)C
• Title of publication: Ru(CO)-salen-catalyzed synthesis of enantiopure aziridinyl ketones and formal asymmetric synthesis of (+)-PD 128907.
• Authors of publication: Fukunaga, Yasuaki; Uchida, Tatsuya; Ito, Yutaro; Matsumoto, Kenji; Katsuki, Tsutomu
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4658 - 4661
• a: 6.277 ± 0.004 Å
• b: 12.925 ± 0.007 Å
• c: 22.242 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1804.5 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No