Crystallography Open Database

Information card for entry 8105601

Preview

Coordinates	8105601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N O7
Calculated formula	C19 H19 N O7
SMILES	NC1=C(C(=O)OCC)C(c2c(O1)cc(oc2=O)C)c1ccc(O)c(OC)c1
Title of publication	Crystal structure of ethyl 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H,5H-pyrano-[4,3-b]pyran-3-carboxylate, C19H19NO7
Authors of publication	Zeng, Xiao-Qiong; Tang, Qin; Xie, Xian-Hong; Feng, Jing; Hu, Juan-Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	2
Pages of publication	235 - 236
a	9.14 ± 0.002 Å
b	14.233 ± 0.002 Å
c	13.846 ± 0.003 Å
α	90°
β	99.246 ± 0.004°
γ	90°
Cell volume	1777.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0812
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
276472 (current)	2022-07-01	cif/ Adding structures of 8105601 via cif-deposit CGI script.	8105601.cif