Information card for entry 7130820

Structure parameters

• Formula: C23 H30 N2 O3
• Calculated formula: C23 H30 N2 O3
• SMILES: O=C1N(c2cc(OC)cc(OC)c2)[C@@H]([C@H](C1(C)C)C)c1ccc(N(C)C)cc1.O=C1N(c2cc(OC)cc(OC)c2)[C@H]([C@@H](C1(C)C)C)c1ccc(N(C)C)cc1
• Title of publication: Trans-selective cyclizations of alpha-bromocarboxamides and E/Z-mixed internal olefins catalyzed by a Fe salt
• Authors of publication: Nakashima, Yusei; Ishimaru, Shinya; Nishikata, Takashi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.4876 ± 0.0004 Å
• b: 10.0201 ± 0.0003 Å
• c: 19.9689 ± 0.0006 Å
• α: 90°
• β: 92.1419 ± 0.0013°
• γ: 90°
• Cell volume: 2097 ± 0.12 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No