Crystallography Open Database

Information card for entry 4132043

4132042 << 4132043 >> 4132044

Preview

Coordinates	4132043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 O4
Calculated formula	C18 H19 N3 O4
SMILES	O=C(Nc1cccc2c1nccc2)[C@@H]([C@H](O)CN1C(=O)CCC1=O)C.O=C(Nc1cccc2c1nccc2)[C@H]([C@@H](O)CN1C(=O)CCC1=O)C
Title of publication	Catalytic Carbo- and Aminoboration of Alkenyl Carbonyl Compounds via Five- and Six-Membered Palladacycles.
Authors of publication	Liu, Zhen; Ni, Hui-Qi; Zeng, Tian; Engle, Keary M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	9
Pages of publication	3223 - 3227
a	17.388 ± 0.003 Å
b	5.0944 ± 0.0009 Å
c	20.83 ± 0.004 Å
α	90°
β	106.664 ± 0.006°
γ	90°
Cell volume	1767.7 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation probe	x-ray
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
242085 (current)	2019-11-25	cif/ Adding structures of 4132043 via cif-deposit CGI script.	4132043.cif