Information card for entry 8107206

Structure parameters

• Formula: C19 H25 N O8
• Calculated formula: C19 H25 N O8
• SMILES: C1CCCC21OC(=O)C(C(=O)O2)=CC1=C([O-])OC2(CCCC2)OC1=O.C[NH2+]C
• Title of publication: The crystal structure of dimethylammonium 8-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)methyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate, C19H25NO8
• Authors of publication: Wang, Xia; Dong, Yani; Zeng, Wulan; Zhang, Xiaolong; Zhou, Mengying; Chen, Keyu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 751 - 753
• a: 10.149 ± 0.002 Å
• b: 12.338 ± 0.003 Å
• c: 15.898 ± 0.003 Å
• α: 90°
• β: 97.58 ± 0.03°
• γ: 90°
• Cell volume: 1973.3 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No