Crystallography Open Database

Information card for entry 1555196

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Structure parameters

Formula	C21 H19 N3 O
Calculated formula	C21 H19 N3 O
SMILES	O=C1N(/C(=N/C(C)(C)C)c2c1cccc2)c1c2ncccc2ccc1
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	12.7097 ± 0.0009 Å
b	15.6515 ± 0.0013 Å
c	17.3613 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3453.6 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1555196.cif
238383	2019-11-24	cif/ Adding structures of 1555196 via cif-deposit CGI script.	1555196.cif