Information card for entry 4033197

Structure parameters

• Formula: C16 H10 Br N O3
• Calculated formula: C16 H10 Br N O3
• SMILES: C1(=O)C2(c3ccccc3N1)Cc1cccc(c1C(=O)O2)Br
• Title of publication: Thermal Hetero-Diels-Alder Reaction of Benzocyclobutenones with Isatins To Form 2-Oxindole Spirolactones.
• Authors of publication: Wurm, Thomas; Turnbull, Ben W. H.; Ambler, Brett R.; Krische, Michael J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13751 - 13755
• a: 10.7578 ± 0.0012 Å
• b: 8.1502 ± 0.0009 Å
• c: 16.2547 ± 0.0016 Å
• α: 90°
• β: 103.833 ± 0.005°
• γ: 90°
• Cell volume: 1383.8 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No