Crystallography Open Database

Information card for entry 4028082

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Structure parameters

Formula	C27 H20 N2 O
Calculated formula	C27 H20 N2 O
SMILES	O=C(Nc1c2c(c3ccc(C)cc3)cccc2ccc1)c1nc2c(cc1)cccc2
Title of publication	Palladium(II)-Catalyzed Regioselective Arylation of Naphthylamides with Aryl Iodides Utilizing a Quinolinamide Bidentate System
Authors of publication	Lehao Huang; Qian Li; Chen Wang; Chenze Qi
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3030 - 3038
a	8.5453 ± 0.0007 Å
b	12.4572 ± 0.0011 Å
c	19.0765 ± 0.0016 Å
α	95.307 ± 0.002°
β	98.94 ± 0.002°
γ	96.754 ± 0.002°
Cell volume	1979.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.046
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028082.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028082.cif
94133	2014-01-21	cif/ Adding structures of 4028082 via cif-deposit CGI script.	4028082.cif