Information card for entry 1554482

Structure parameters

• Formula: C26 H22 Br N O9
• Calculated formula: C26 H22 Br N O9
• SMILES: Br/C(=C(N1C(=O)[C@]2(OC(OC2=O)(C)C)[C@@]1(C(=O)c1ccccc1)C(=O)OC)\c1ccccc1)C(=O)OC.Br/C(=C(N1C(=O)[C@@]2(OC(OC2=O)(C)C)[C@]1(C(=O)c1ccccc1)C(=O)OC)\c1ccccc1)C(=O)OC
• Title of publication: Expedient synthesis of 3-hydroxypyrroles via Bu3SnH-triggered ionic 5-exo-trig-cyclization of 5-chloro-3-azamuconoate derivatives
• Authors of publication: Agafonova, Anastasiya V.; Smetanin, Ilia A.; Rostovskii, Nikolai V.; Khlebnikov, Alexander F.; Novikov, Mikhail S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 3396
• a: 11.2685 ± 0.0006 Å
• b: 18.6581 ± 0.0007 Å
• c: 12.8795 ± 0.0008 Å
• α: 90°
• β: 111.426 ± 0.007°
• γ: 90°
• Cell volume: 2520.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No