Crystallography Open Database

Information card for entry 4031916

4031915 << 4031916 >> 4031917

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Coordinates	4031916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N2 O
Calculated formula	C18 H14 N2 O
SMILES	O=C1N(C(c2ccccc2)C1)c1c2ncccc2ccc1
Title of publication	Stereoselective Synthesis of Diazabicyclic β-Lactams through Intramolecular Amination of Unactivated C(sp(3))-H Bonds of Carboxamides by Palladium Catalysis.
Authors of publication	Zhang, Shi-Jin; Sun, Wen-Wu; Cao, Pei; Dong, Xiao-Ping; Liu, Ji-Kai; Wu, Bin
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	956 - 968
a	12.2122 ± 0.0014 Å
b	9.7378 ± 0.0012 Å
c	11.5756 ± 0.0014 Å
α	90°
β	90.414 ± 0.002°
γ	90°
Cell volume	1376.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0487
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
177253 (current)	2016-03-04	cif/ Adding structures of 4031916 via cif-deposit CGI script.	4031916.cif