Crystallography Open Database

Information card for entry 4036500

Preview

Coordinates	4036500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 N3 O3
Calculated formula	C24 H17 N3 O3
SMILES	O=C(Nc1c2ncccc2ccc1)/C=C(\c1cc(N(=O)=O)ccc1)c1ccccc1
Title of publication	Pd(OAc)2-Catalyzed, AgOAc-Promoted Z Selective Directed β-Arylation of Acrylamide Systems and Stereoselective Construction of Z-Cinnamamide Scaffolds.
Authors of publication	Parella, Ramarao; Babu, Srinivasarao Arulananda
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12379 - 12396
a	6.1038 ± 0.0009 Å
b	16.2799 ± 0.0019 Å
c	19.802 ± 0.003 Å
α	86.77 ± 0.011°
β	89.29 ± 0.014°
γ	80.555 ± 0.017°
Cell volume	1937.9 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1731
Residual factor for significantly intense reflections	0.1155
Weighted residual factors for significantly intense reflections	0.3524
Weighted residual factors for all reflections included in the refinement	0.4024
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234780 (current)	2019-11-23	cif/ Adding structures of 4036500 via cif-deposit CGI script.	4036500.cif