Crystallography Open Database

Information card for entry 4123928

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Structure parameters

Formula	C16 H13 N3 O
Calculated formula	C16 H13 N3 O
SMILES	O=C(Nc1c2c(ccnc2ccc1)C)c1ncccc1
Title of publication	Iron-Catalyzed Directed C(sp(2))-H and C(sp(3))-H Functionalization with Trimethylaluminum.
Authors of publication	Shang, Rui; Ilies, Laurean; Nakamura, Eiichi
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	24
Pages of publication	7660 - 7663
a	8.7323 ± 0.0003 Å
b	26.7612 ± 0.0007 Å
c	10.8183 ± 0.0003 Å
α	90°
β	97.865 ± 0.002°
γ	90°
Cell volume	2504.31 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.173
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	0.759
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123928.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123928.cif
140974	2015-07-08	cif/ Adding structures of 4123928 via cif-deposit CGI script.	4123928.cif