Information card for entry 4029843

Structure parameters

• Formula: C20 H19 N O4 S
• Calculated formula: C20 H19 N O4 S
• SMILES: S(=O)(=O)(N1[C@H](C(=C)C(=O)OC(=C)C1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Gold(I)-Catalyzed Synthesis of Optically Active 1,4-Oxazepan-7-ones.
• Authors of publication: Kamimura, Akio; Yamane, Yu; Yo, Ryuichiro; Tanaka, Toshiyuki; Uno, Hidemitsu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 16
• Pages of publication: 7696 - 7702
• a: 8.24 ± 0.003 Å
• b: 9.613 ± 0.003 Å
• c: 22.45 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.3 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 significantly intense reflections: 0.0273
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No