Crystallography Open Database

Information card for entry 8106306

Preview

Coordinates	8106306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O5
Calculated formula	C23 H21 N O5
SMILES	NC1=C(C(c2c(=O)oc3c(cccc3)c2O1)c1cc(C)c(C)cc1)C(=O)OCC
Title of publication	Crystal structure of ethyl 2-amino-4-(3,4-dimethylphenyl)-5-oxo-4H,5H-pyrano[3,2-c] chromene-3-carboxylate, C23H21NO5
Authors of publication	Liu, Xue-Kun; Geng, Xiao-Yu; Zhang, Meng; Ye, Bai-Jun; Shi, Zhan; Wang, Yan-Qiu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	815 - 816
a	15.829 ± 0.011 Å
b	8.294 ± 0.006 Å
c	14.718 ± 0.01 Å
α	90°
β	93.339 ± 0.012°
γ	90°
Cell volume	1929 ± 2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1883
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
279646 (current)	2022-11-30	cif/ Adding structures of 8106306 via cif-deposit CGI script.	8106306.cif