Crystallography Open Database

Information card for entry 1542598

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Structure parameters

Formula	C41 H32 N2 O
Calculated formula	C41 H32 N2 O
SMILES	O=C(Nc1c2c(c3c(c1)cccc3)c(c(c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)N(C)C
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	17.751 ± 0.004 Å
b	6.9635 ± 0.0016 Å
c	26.097 ± 0.005 Å
α	90°
β	107.904 ± 0.006°
γ	90°
Cell volume	3069.6 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1028
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542598.cif
181458	2016-04-04	cif/ Updating files of 1542598, 1542599, 1542600 Original log message: Adding full bibliography for 1542598--1542600.cif.	1542598.cif
177147	2016-03-03	cif/ Adding structures of 1542598 via cif-deposit CGI script.	1542598.cif