Crystallography Open Database

Information card for entry 8107206

Preview

Coordinates	8107206.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
283771 (current)	2023-05-15	cif/ Adding structures of 8107206 via cif-deposit CGI script.	8107206.cif