Information card for entry 7111984

Structure parameters

• Formula: C20 H22 Br N O2
• Calculated formula: C20 H22 Br N O2
• SMILES: Brc1ccc2N(C(=O)C(Oc2c1)C(C)(C)C)CCc1ccccc1
• Title of publication: Double Smiles rearrangement of Passerini adducts towards benzoxazinones
• Authors of publication: E. Martinand-Lurin; A. Dos Santos; L. El Kaim; L. Grimaud; P. Retailleaub
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2214
• a: 7.217 ± 0.001 Å
• b: 11.276 ± 0.002 Å
• c: 22.803 ± 0.003 Å
• α: 90°
• β: 92.725 ± 0.003°
• γ: 90°
• Cell volume: 1853.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No