Information card for entry 1555350

Structure parameters

• Formula: C25 H25 N O9
• Calculated formula: C25 H25 N O9
• SMILES: c1c(cccc1)[C@H]1[C@H](N(=O)=O)[C@@]([C@H](C(=C1C(=O)OC)C(=O)OC)C(=O)OCC)(O)c1ccccc1.c1c(cccc1)[C@@H]1[C@@H](N(=O)=O)[C@]([C@@H](C(=C1C(=O)OC)C(=O)OC)C(=O)OCC)(O)c1ccccc1
• Title of publication: Transition-Metal-Free Multicomponent Benzannulation Reactions for the Construction of Polysubstituted Benzene Derivatives.
• Authors of publication: Shu, Wen-Ming; Zheng, Kai-Lu; Ma, Jun-Rui; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5216 - 5219
• a: 10.925 ± 0.005 Å
• b: 10.939 ± 0.005 Å
• c: 11.295 ± 0.005 Å
• α: 113.793 ± 0.008°
• β: 97.632 ± 0.008°
• γ: 99.629 ± 0.008°
• Cell volume: 1187.3 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1281
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.3085
• Weighted residual factors for all reflections included in the refinement: 0.3404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No