Information card for entry 7241224

Structure parameters

• Formula: C21 H17 N O2
• Calculated formula: C21 H17 N O2
• SMILES: O1[C@@H](C(=O)c2ccccc2)[C@@H](Nc2ccccc12)c1ccccc1
• Title of publication: A transition-metal-free multicomponent reaction towards constructing chiral 2H-1,4-benzoxazine scaffolds
• Authors of publication: Zhu, Lixiang; Ren, Xiaoyu; Du, Juan; Wu, Jia-Hong; Tan, Jian-Ping; Che, Jixing; Pan, Jianke; Wang, Tianli
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 7506 - 7512
• a: 9.61101 ± 0.00018 Å
• b: 10.7261 ± 0.0002 Å
• c: 15.5952 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1607.69 ± 0.05 ų
• Cell temperature: 296.63 ± 0.16 K
• Ambient diffraction temperature: 296.63 ± 0.16 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No