Information card for entry 4510039

Structure parameters

• Formula: C30 H21 N3 O5
• Calculated formula: C30 H21 N3 O5
• SMILES: O1C(=O)[C@@]2(N=C1c1ccccc1)[C@@H](CN(C)[C@@]12C(=O)c2cccc3cccc1c23)c1c(N(=O)=O)cccc1.O1C(=O)[C@]2(N=C1c1ccccc1)[C@H](CN(C)[C@]12C(=O)c2cccc3cccc1c23)c1c(N(=O)=O)cccc1
• Title of publication: Efficient and regioselective synthesis of novel functionalized dispiropyrrolidines and their cytotoxic activities.
• Authors of publication: Yang, Jin-Ming; Hu, Yu; Li, Qiang; Yu, Fan; Cao, Jian; Fang, Dong; Huang, Zhi-Bin; Shi, Da-Qing
• Journal of publication: ACS combinatorial science
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 139 - 145
• a: 7.8331 ± 0.0013 Å
• b: 10.443 ± 0.002 Å
• c: 16.69 ± 0.003 Å
• α: 101.953 ± 0.003°
• β: 94.064 ± 0.003°
• γ: 111.538 ± 0.004°
• Cell volume: 1226.1 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0696
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No