Crystallography Open Database

Information card for entry 8106533

Preview

Coordinates	8106533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N2 O6
Calculated formula	C21 H26 N2 O6
SMILES	C1(=C(C(C2=C(CCCC2=O)O1)c1cc(c(c(c1)OC)OC)OC)C#N)N.C(C)O
Title of publication	Crystal structure of 2-amino-4-(3,4,5-trimethoxy-phenyl)-5-(oxo-5,6,7,8-tetrahydro-4H-chromene)-3-carbonitrile – ethanol (1/1), C21H26N2O6
Authors of publication	Li, Jing; Qiu, Ya-Wen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	351 - 352
a	8.1553 ± 0.0005 Å
b	9.0739 ± 0.0009 Å
c	14.6857 ± 0.0014 Å
α	100.648 ± 0.008°
β	102.355 ± 0.007°
γ	90.45 ± 0.006°
Cell volume	1042.03 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
280506 (current)	2023-01-21	cif/ Adding structures of 8106533 via cif-deposit CGI script.	8106533.cif