Information card for entry 8102795

Structure parameters

• Chemical name: 5-(3-chlorobenzoyloxy)-4-ethoxycarbonyl-6,6-dimethyl-dihydro-1,3-oxazine 3-oxide'
• Formula: C16 H18 Cl N O6
• Calculated formula: C16 H18 Cl N O6
• SMILES: Clc1cccc(C(=O)OC2C(OCN(=O)=C2C(=O)OCC)(C)C)c1
• Title of publication: Crystal structure of 5-(3-chlorobenzoyloxy)-4-ethoxycarbonyl-6,6-dimethyl-dihydro-1,3-oxazine 3-oxide, C16H18ClNO6
• Authors of publication: Wolfgang Frey; Sunitha Shiva; Volker Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 541
• a: 8.5593 ± 0.0006 Å
• b: 9.7225 ± 0.0004 Å
• c: 11.3068 ± 0.0007 Å
• α: 75.391 ± 0.007°
• β: 74.401 ± 0.007°
• γ: 81.44 ± 0.007°
• Cell volume: 873.65 ± 0.1 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: 0.0736
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No