Information card for entry 7111982

Structure parameters

• Formula: C17 H20 Cl N O2
• Calculated formula: C17 H20 Cl N O2
• SMILES: Clc1ccc2N(C(=O)C3(Oc2c1)CCC3)C1CCCCC1
• 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: 5.88 ± 0.001 Å
• b: 9.12 ± 0.002 Å
• c: 14.895 ± 0.002 Å
• α: 77.537 ± 0.002°
• β: 85.432 ± 0.003°
• γ: 77.725 ± 0.003°
• Cell volume: 761.6 ± 0.2 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: 0.0615
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No