Crystallography Open Database

Information card for entry 4034771

Preview

Coordinates	4034771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N O5
Calculated formula	C19 H15 N O5
SMILES	c1cc(ccc1C1/C(=C/C(=O)OCC)Oc2c(C=1)cccc2)N(=O)=O
Title of publication	Synthesis of Diversely Functionalized 2 H-Chromenes through Pd-Catalyzed Cascade Reactions of 1,1-Dibromoolefin Derivatives with Arylboronic Acids.
Authors of publication	Song, Xia; Gao, Cai; Zhang, Xinying; Fan, Xuesen
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15256 - 15267
a	8.9212 ± 0.0008 Å
b	8.8067 ± 0.0006 Å
c	20.9373 ± 0.0016 Å
α	90°
β	92.791 ± 0.008°
γ	90°
Cell volume	1643 ± 0.2 Å³
Cell temperature	294.56 ± 0.12 K
Ambient diffraction temperature	294.56 ± 0.12 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	0.1033
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
226294 (current)	2019-11-11	cif/ Adding structures of 4034771 via cif-deposit CGI script.	4034771.cif