Crystallography Open Database

Information card for entry 7158283

Preview

Coordinates	7158283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Br O
Calculated formula	C17 H17 Br O
SMILES	Brc1ccc(/C=C/Cc2c(O)ccc(c2)CC)cc1
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	8.2775 ± 0.0007 Å
b	5.2464 ± 0.0005 Å
c	17.4065 ± 0.0011 Å
α	90°
β	92.906 ± 0.007°
γ	90°
Cell volume	754.94 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.122
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.2172
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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.	7158283.cif
269040	2021-09-08	cif/ Adding structures of 7158281, 7158282, 7158283 via cif-deposit CGI script.	7158283.cif