Information card for entry 7228927

Structure parameters

• Formula: C16 H14 Br N O5
• Calculated formula: C16 H14 Br N O5
• SMILES: Brc1ccc(cc1)N1C(=O)[C@H](C2=C(OCC)OCC2=O)CC1=O
• Title of publication: Organocatalytic asymmetric domino Michael/O-alkylation reaction for the construction of succinimide substituted 3(2H)-furanones catalyzed by quinine
• Authors of publication: Zhou, Jing; Bai, Lijuan; Liang, Guojuan; Chen, Yongjie; Gan, Zongjie; Wang, Wu; Zhou, Hui; Yu, Yu
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 63
• Pages of publication: 39885
• a: 5.4013 ± 0.0008 Å
• b: 8.2636 ± 0.0013 Å
• c: 17.057 ± 0.003 Å
• α: 90°
• β: 98.759 ± 0.002°
• γ: 90°
• Cell volume: 752.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No