Information card for entry 4036281

Structure parameters

• Formula: C20 H28 N2 O4 S
• Calculated formula: C20 H28 N2 O4 S
• SMILES: S(=O)(=O)(N1CC=C(C1/C(=C/C(=O)OC(C)(C)C)N)CC)c1ccc(cc1)C
• Title of publication: Synthesis of Azepines via a [6 + 1] Annulation of Ynenitriles with Reformatsky Reagents.
• Authors of publication: Yoshimatsu, Mitsuhiro; Tanaka, Miki; Fujimura, Yu; Ito, Yukiteru; Goto, Yusuke; Kobayashi, Yuka; Wasada, Hiroaki; Hatae, Noriyuki; Tanabe, Genzoh; Muraoka, Osamu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9480 - 9494
• a: 12.9392 ± 0.0006 Å
• b: 8.2976 ± 0.0006 Å
• c: 19.8627 ± 0.001 Å
• α: 90°
• β: 107.489 ± 0.0014°
• γ: 90°
• Cell volume: 2034 ± 0.2 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.389
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No