Information card for entry 7111981

Structure parameters

• Formula: C17 H21 Cl N2 O4
• Calculated formula: C17 H21 Cl N2 O4
• 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: 11.688 ± 0.001 Å
• b: 17.404 ± 0.003 Å
• c: 9.965 ± 0.002 Å
• α: 90°
• β: 113.76 ± 0.05°
• γ: 90°
• Cell volume: 1855.2 ± 0.9 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: 0.0762
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No