Crystallography Open Database

Information card for entry 7244969

Preview

Coordinates	7244969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O2
Calculated formula	C18 H18 O2
SMILES	c1ccccc1C(C)(C(=O)O)/C=C/Cc1ccccc1
Title of publication	Visible-light-driven regioselective carbocarboxylation of 1,3-dienes with organic halides and CO2
Authors of publication	Zhou, Chunlin; Wang, Xinchao; Yang, Lei; Fu, Lei; Li, Gang
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	16
Pages of publication	6100 - 6107
a	8.858 ± 0.0002 Å
b	9.5201 ± 0.0002 Å
c	9.7104 ± 0.0002 Å
α	101.608 ± 0.002°
β	109.911 ± 0.002°
γ	92.242 ± 0.002°
Cell volume	749 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.0649
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278424 (current)	2022-10-07	cif/ Updating files of 7244969, 7244970 Original log message: Adding full bibliography for 7244969--7244970.cif.	7244969.cif
275617	2022-05-24	cif/ Adding structures of 7244969, 7244970 via cif-deposit CGI script.	7244969.cif