Information card for entry 8102531

Structure parameters

• Chemical name: 3-Carboxyethyl-7-diethylaminocoumarin, C~16~H~19~NO~4~
• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: o1c2cc(N(CC)CC)ccc2cc(c1=O)C(=O)OCC
• Title of publication: Crystal structure of 3-carboxyethyl-7-diethylaminocoumarin, C16H19NO4
• Authors of publication: Xiaochuan Li; Woo Taik Lim; Sung-Hoon Kim; Young-A Son
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 593
• a: 6.744 ± 0.0013 Å
• b: 15.846 ± 0.003 Å
• c: 13.375 ± 0.003 Å
• α: 90°
• β: 97.36 ± 0.03°
• γ: 90°
• Cell volume: 1417.5 ± 0.5 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: 0.0724
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No