Information card for entry 1517413

Structure parameters

• Formula: C21 H20 Br N O5
• Calculated formula: C21 H20 Br N O5
• SMILES: Brc1ccc(C(=O)[C@]2(OC(=O)c3ccccc3[C@@H]2O)C(=O)NC(C)(C)C)cc1.Brc1ccc(C(=O)[C@@]2(OC(=O)c3ccccc3[C@H]2O)C(=O)NC(C)(C)C)cc1
• Title of publication: Synthesis of Isocoumarins with Different Substituted Patterns via Passerini-Aldol Sequence.
• Authors of publication: Ma, Guan-Hua; Jiang, Bo; Tu, Xing-Jun; Ning, Yi; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4504
• a: 17.6201 ± 0.0016 Å
• b: 6.508 ± 0.0005 Å
• c: 17.6402 ± 0.0017 Å
• α: 90°
• β: 91.731 ± 0.001°
• γ: 90°
• Cell volume: 2021.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.176
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No