Information card for entry 7236257

Structure parameters

• Formula: C15 H15 Cl F N O3
• Calculated formula: C15 H15 Cl F N O3
• Title of publication: Experimental and theoretical study of intramolecular O⋯O interaction in structurally rigid β-keto carboxylic esters
• Authors of publication: Sharma, Chiranjeev; Singh, Ashawani K.; Joy, Jyothish; Jemmis, Eluvathingal D.; Awasthi, Satish K.
• Journal of publication: RSC Advances
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 94
• Pages of publication: 91689
• a: 10.3931 ± 0.0006 Å
• b: 11.4141 ± 0.0007 Å
• c: 12.5948 ± 0.0008 Å
• α: 90°
• β: 100.798 ± 0.006°
• γ: 90°
• Cell volume: 1467.64 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No