Information card for entry 7131076

Structure parameters

• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• SMILES: O=C1N2[C@@]3([C@@]4(N(CC(=C)C3)C(=O)CC4)CC(=C)C2)C=C1.O=C1N2[C@]3([C@]4(N(CC(=C)C3)C(=O)CC4)CC(=C)C2)C=C1
• Title of publication: Stereoselective synthesis of 1,6-diazecanes by a tandem aza-Prins type dimerization and cyclization process.
• Authors of publication: Kim, Gyeong Un; Cho, Hyunmi; Lee, Jae Kyun; Lee, Jae Yeol; Tae, Jinsung; Min, Sun-Joon; Kang, Taek; Cho, Yong Seo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 82 - 85
• a: 10.3324 ± 0.0008 Å
• b: 10.1087 ± 0.0006 Å
• c: 13.8942 ± 0.001 Å
• α: 90°
• β: 109.438 ± 0.003°
• γ: 90°
• Cell volume: 1368.49 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No