Crystallography Open Database

Information card for entry 7158281

Preview

Coordinates	7158281.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	GSCBS5_265
Formula	C17 H18 O
Calculated formula	C17 H18 O
SMILES	Oc1cc(ccc1C/C=C/c1ccccc1C)C
Title of publication	[Pd]-Catalyzed <i>para</i>-selective allylation of phenols: access to 4-[(<i>E</i>)-3-aryl/alkylprop-2-enyl]phenols.
Authors of publication	Chinnabattigalla, Sreenivasulu; Choudhury, Aditya; Gedu, Satyanarayana
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	38
Pages of publication	8259 - 8263
a	4.787 ± 0.007 Å
b	13.87 ± 0.02 Å
c	21.66 ± 0.02 Å
α	72.77 ± 0.05°
β	90°
γ	90°
Cell volume	1374 ± 3 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 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	0.5151
Residual factor for significantly intense reflections	0.1342
Weighted residual factors for significantly intense reflections	0.2736
Weighted residual factors for all reflections included in the refinement	0.5038
Goodness-of-fit parameter for all reflections included in the refinement	0.838
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
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7158281.cif
270514	2021-11-06	cif/ Updating files of 7158281, 7158282, 7158283 Original log message: Adding full bibliography for 7158281--7158283.cif.	7158281.cif
269040	2021-09-08	cif/ Adding structures of 7158281, 7158282, 7158283 via cif-deposit CGI script.	7158281.cif