Information card for entry 7236260

Structure parameters

• Formula: C15 H18 Cl N O4
• Calculated formula: C15 H18 Cl N O4
• 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: 6.2728 ± 0.0006 Å
• b: 9.4396 ± 0.0011 Å
• c: 26.241 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1553.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No