Crystallography Open Database

Information card for entry 7244970

Preview

Coordinates	7244970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 O2
Calculated formula	C28 H32 O2
SMILES	c1ccccc1C(=C\C(C(=O)OC)CC12CC3CC(CC(C3)C1)C2)/c1ccccc1
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	9.5909 ± 0.0004 Å
b	23.7105 ± 0.0009 Å
c	10.2921 ± 0.0004 Å
α	90°
β	106.352 ± 0.004°
γ	90°
Cell volume	2245.8 ± 0.16 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
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	0.0572
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
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.	7244970.cif
275617	2022-05-24	cif/ Adding structures of 7244969, 7244970 via cif-deposit CGI script.	7244970.cif