Crystallography Open Database

Information card for entry 8106427

Preview

Coordinates	8106427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2 O5
Calculated formula	C18 H18 N2 O5
SMILES	N#CC1=C(N)OC2=C(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CC2
Title of publication	Crystal structure of 2-amino-5-oxo-4-(3,4,5-trimethoxy-phenyl)-4,5,6,7-tetrahydro-cyclopenta[b]pyran-3-carbonitrile, C18H18N2O5
Authors of publication	Li, Jingwei; Lin, Jiali; Zhang, Mingna; Wang, Ke; He, Jieli
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	47 - 48
a	8.605 ± 0.005 Å
b	8.496 ± 0.004 Å
c	23.771 ± 0.005 Å
α	90°
β	95.853 ± 0.019°
γ	90°
Cell volume	1728.8 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0758
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
280221 (current)	2023-01-06	cif/ Adding structures of 8106427 via cif-deposit CGI script.	8106427.cif