Information card for entry 4033943

Structure parameters

• Formula: C20 H13 Br N2 O6
• Calculated formula: C20 H13 Br N2 O6
• SMILES: Brc1cc2[C@H](Cc3onc(C)c3N(=O)=O)[C@]3(OC(=O)c4c3cccc4)Oc2cc1.Brc1cc2[C@@H](Cc3onc(C)c3N(=O)=O)[C@@]3(OC(=O)c4c3cccc4)Oc2cc1
• 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: 6.90037 ± 0.00013 Å
• b: 7.8322 ± 0.00017 Å
• c: 16.9797 ± 0.0004 Å
• α: 82.7874 ± 0.0018°
• β: 85.8772 ± 0.0017°
• γ: 79.2104 ± 0.0017°
• Cell volume: 893.21 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No