Information card for entry 7155415

Structure parameters

• Formula: C20 H18 Br2 N4 O
• Calculated formula: C20 H18 Br2 N4 O
• SMILES: Br[C@](C1=Nc2c([C@](O1)(C1(Br)CC1)c1ccccc1)cccc2)(C)CN=N#N.Br[C@@](C1=Nc2c([C@@](O1)(C1(Br)CC1)c1ccccc1)cccc2)(C)CN=N#N
• Title of publication: Electronic halocyclization and radical haloazidation of benzene-linked 1,7-dienes for the synthesis of functionalized 3,1-benzoxazines.
• Authors of publication: Sun, Yuan-Ming; Yu, Liu-Zhu; Zhu, Zi-Zhong; Hu, Xu-Bo; Gao, Yu-Ning; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 634 - 639
• a: 15.968 ± 0.002 Å
• b: 9.5866 ± 0.0012 Å
• c: 26.313 ± 0.003 Å
• α: 90°
• β: 104.893 ± 0.002°
• γ: 90°
• Cell volume: 3892.7 ± 0.8 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No