Crystallography Open Database

Information card for entry 7158282

Preview

Coordinates	7158282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 O4
Calculated formula	C19 H22 O4
SMILES	O(c1c(OC)cc(/C=C/Cc2c(cc(O)cc2)C)cc1OC)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	8.4709 ± 0.0003 Å
b	9.983 ± 0.0003 Å
c	11.1522 ± 0.0004 Å
α	72.48 ± 0.001°
β	75.864 ± 0.001°
γ	69.734 ± 0.001°
Cell volume	833.28 ± 0.05 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0734
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
270514 (current)	2021-11-06	cif/ Updating files of 7158281, 7158282, 7158283 Original log message: Adding full bibliography for 7158281--7158283.cif.	7158282.cif
269040	2021-09-08	cif/ Adding structures of 7158281, 7158282, 7158283 via cif-deposit CGI script.	7158282.cif