Information card for entry 4036280

Structure parameters

• Formula: C22 H24 N2 O4 S2
• Calculated formula: C22 H24 N2 O4 S2
• SMILES: S(=O)(=O)(N1CC(=C(C(=CC1)Sc1ccccc1)C(=O)OCC)N)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: 8.0665 ± 0.0005 Å
• b: 16.2776 ± 0.0008 Å
• c: 32.7774 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4303.8 ± 0.4 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No