Information card for entry 7060016

Structure parameters

• Formula: C9 H17 N O3
• Calculated formula: C9 H17 N O3
• Title of publication: Y-shaped potential third-order nonlinear optical material ‒ 3-(2-amino-2-oxoethyl)-5-methyl hexanoic acid: an analysis of structural, spectroscopic and docking studies
• Authors of publication: Poojith, Nuthalapati; Potla, Krishna Murthy; Osório, Francisco A. P.; Valverde, Clodoaldo; Vankayalapati, Suneetha; Suchetan, P. A.; Raja, M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18185 - 18198
• a: 8.639 ± 0.002 Å
• b: 14.006 ± 0.004 Å
• c: 8.727 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1055.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No