Information card for entry 4034638

Structure parameters

• Formula: C30 H22 Cl2 N4 O2
• Calculated formula: C30 H22 Cl2 N4 O2
• SMILES: Clc1ccc(cc1)C1=NOC(On2cc(nc2c2ccc(Cl)cc2)c2ccccc2)(CN1)c1ccccc1
• Title of publication: One Base for Two Shots: Metal-Free Substituent-Controlled Synthesis of Two Kinds of Oxadiazine Derivatives from Alkynylbenziodoxolones and Amidoximes.
• Authors of publication: Li, Ming; Li, Wei; Lin, Cheng-Dong; Wang, Jia-Hui; Wen, Li-Rong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6904 - 6915
• a: 10.8152 ± 0.0018 Å
• b: 18.697 ± 0.003 Å
• c: 12.86 ± 0.002 Å
• α: 90°
• β: 96.46 ± 0.003°
• γ: 90°
• Cell volume: 2583.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No