Information card for entry 4030670

Structure parameters

• Formula: C18 H17 N3 O4
• Calculated formula: C18 H17 N3 O4
• SMILES: C1(=O)[C@H]2[C@@H](C(=O)N1CCN1C(=O)C=CC1=O)c1c(cccc1)N(C2)C.C1(=O)[C@@H]2[C@H](C(=O)N1CCN1C(=O)C=CC1=O)c1c(cccc1)N(C2)C
• Title of publication: Visible Light Mediated Cyclization of Tertiary Anilines with Maleimides Using Nickel(II) Oxide Surface-Modified Titanium Dioxide Catalyst.
• Authors of publication: Tang, Jian; Grampp, Günter; Liu, Yun; Wang, Bing-Xiang; Tao, Fei-Fei; Wang, Li-Jun; Liang, Xue-Zheng; Xiao, Hui-Quan; Shen, Yong-Miao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2724 - 2732
• a: 8.171 ± 0.008 Å
• b: 8.979 ± 0.008 Å
• c: 11.675 ± 0.011 Å
• α: 95.56 ± 0.03°
• β: 95.62 ± 0.03°
• γ: 101.11 ± 0.03°
• Cell volume: 830.6 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1948
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No