Crystallography Open Database

Information card for entry 1542599

Preview

Coordinates	1542599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 N2 O
Calculated formula	C37 H30 N2 O
SMILES	C12(C(=N\C(=O)N(C)C)\C=CC=C1)C(=C(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Pd(II)-Catalyzed ortho-C-H Olefination/Dearomatization of N-Aryl Ureas: An Approach to Imine Derivatives.
Authors of publication	Jiang, Pingping; Xu, Yongbao; Sun, Fuxing; Liu, Xufei; Li, Feng; Yu, Renfu; Li, Yang; Wang, Qifeng
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1426 - 1429
a	20.5458 ± 0.0011 Å
b	14.0737 ± 0.0007 Å
c	20.9813 ± 0.0011 Å
α	90°
β	108.671 ± 0.002°
γ	90°
Cell volume	5747.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1489
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
182022 (current)	2016-04-12	cif/1 Fixing some Z values and formulae	1542599.cif
181458	2016-04-04	cif/ Updating files of 1542598, 1542599, 1542600 Original log message: Adding full bibliography for 1542598--1542600.cif.	1542599.cif
177148	2016-03-03	cif/ Adding structures of 1542599 via cif-deposit CGI script.	1542599.cif