Crystallography Open Database

Information card for entry 4034089

Preview

Coordinates	4034089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl N O
Calculated formula	C18 H16 Cl N O
SMILES	Clc1c(C2=NCCO2)c(ccc1)C/C=C/c1ccccc1
Title of publication	Oxazolinyl-Assisted Ru(II)-Catalyzed C-H Allylation with Allyl Alcohols and Synthesis of 4-Methyleneisochroman-1-ones.
Authors of publication	Singh, Diksha; Kumar, Gangam Srikanth; Kapur, Manmohan
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	20
Pages of publication	12881 - 12892
a	9.5579 ± 0.0008 Å
b	7.3213 ± 0.0006 Å
c	10.5955 ± 0.0009 Å
α	90°
β	98.392 ± 0.003°
γ	90°
Cell volume	733.49 ± 0.11 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	0.81
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4034089.html