Information card for entry 7246166

Structure parameters

• Formula: C19 H19 N O3
• Calculated formula: C19 H19 N O3
• SMILES: O=C(N1c2c(cccc2)[C@@]2(OCCO[C@H]12)C)Cc1ccccc1.O=C(N1c2c(cccc2)[C@]2(OCCO[C@@H]12)C)Cc1ccccc1
• Title of publication: Electrochemical oxidative cascade cyclization of olefinic amides and alcohols leading to the synthesis of alkoxylated 4H-3,1-benzoxazines and indolines
• Authors of publication: Wei, Wan-Jie; Zhan, Lei; Jiang, Cai-Na; Tang, Hai-Tao; Pan, Ying-Ming; Ma, Xian-Li; Mo, Zu-Yu
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 928 - 933
• a: 18.0732 ± 0.0003 Å
• b: 8.28431 ± 0.00018 Å
• c: 20.8875 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3127.36 ± 0.1 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No