Information card for entry 4033942

Structure parameters

• Formula: C20 H13 Br N2 O6
• Calculated formula: C20 H13 Br N2 O6
• SMILES: Brc1cc2c(O[C@@]3(O)c4c(C(=O)[C@@]23Cc2onc(c2N(=O)=O)C)cccc4)cc1
• Title of publication: Synthesis of Spiro- and Fused Heterocycles via (4+4) Annulation of Sulfonylphthalide with o-Hydroxystyrenyl Derivatives.
• Authors of publication: Suresh, Alati; Baiju, Thekke V.; Kumar, Tarun; Namboothiri, Irishi N. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3158 - 3168
• a: 8.1343 ± 0.0004 Å
• b: 11.9258 ± 0.0006 Å
• c: 18.2918 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1774.45 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0493
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No