Information card for entry 7236259

Structure parameters

• Formula: C16 H21 N O6
• Calculated formula: C16 H21 N O6
• 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: 4.5426 ± 0.0005 Å
• b: 16.585 ± 0.002 Å
• c: 22.273 ± 0.003 Å
• α: 90°
• β: 92.979 ± 0.012°
• γ: 90°
• Cell volume: 1675.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1088
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No