Crystallography Open Database

Information card for entry 7159490

Preview

Coordinates	7159490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 N O4 S
Calculated formula	C31 H27 N O4 S
SMILES	S(=O)(=O)(N(c1c2ccccc2oc1C(Oc1ccccc1)c1ccccc1)CC=C)c1ccc(cc1)C
Title of publication	Pd-catalyzed decarboxylative 1,4-addition reactions of benzofuran-based azadienes with allyl phenyl carbonates.
Authors of publication	Cai, Lu-Yu; Song, Xiu-Qing; Wang, Kuo; Zhang, Yue; Zhao, Hong-Wu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	32
Pages of publication	6556 - 6564
a	10.3471 ± 0.0007 Å
b	11.5677 ± 0.0008 Å
c	12.0428 ± 0.0007 Å
α	83.169 ± 0.005°
β	72.223 ± 0.006°
γ	71.119 ± 0.006°
Cell volume	1298.42 ± 0.16 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1322
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.2166
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
286181 (current)	2023-09-05	cif/ Updating files of 7159490 Original log message: Adding full bibliography for 7159490.cif.	7159490.cif
285346	2023-07-26	cif/ Adding structures of 7159490 via cif-deposit CGI script.	7159490.cif