Crystallography Open Database

Information card for entry 1555194

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Structure parameters

Formula	C25 H19 N3 O
Calculated formula	C25 H19 N3 O
SMILES	O=C1N(c2c3ncccc3ccc2)/C(=N/c2c(cccc2C)C)c2c1cccc2
Title of publication	Copper-Catalyzed Formal [4 + 1] Cycloaddition of Benzamides and Isonitriles via Directed C-H Cleavage.
Authors of publication	Takamatsu, Kazutaka; Hirano, Koji; Miura, Masahiro
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4066 - 4069
a	7.2944 ± 0.0019 Å
b	14.078 ± 0.004 Å
c	19.047 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1955.9 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.1834
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555194.cif
238381	2019-11-24	cif/ Adding structures of 1555194 via cif-deposit CGI script.	1555194.cif