Information card for entry 1532488

Structure parameters

• Formula: C15 H10 Br N3 O2
• Calculated formula: C15 H10 Br N3 O2
• SMILES: Brc1ccc(N2C(=O)NN=C(C2=O)c2ccccc2)cc1
• Title of publication: Cascade reactions of nitrogen-substituted isocyanates: a new tool in heterocyclic chemistry
• Authors of publication: Vincent-Rocan, Jean-François; Ivanovich, Ryan A.; Clavette, Christian; Leckett, Kyle; Bejjani, Julien; Beauchemin, André M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 315
• a: 5.2396 ± 0.0012 Å
• b: 10.766 ± 0.002 Å
• c: 12.305 ± 0.002 Å
• α: 97.556 ± 0.01°
• β: 93.106 ± 0.012°
• γ: 95.573 ± 0.01°
• Cell volume: 683.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No