Crystallography Open Database

Information card for entry 1555175

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Structure parameters

Formula	C26 H18 N4 O5
Calculated formula	C26 H18 N4 O5
SMILES	O=C1N(C(=O)[C@@]23N4c5c(C=C[C@H]4[C@@H]4[C@H]3C(=O)N(C4=O)C)cccc5N3[C@@]12c1ccccc1C3=O)C.O=C1N(C(=O)[C@]23N4c5c(C=C[C@@H]4[C@H]4[C@@H]3C(=O)N(C4=O)C)cccc5N3[C@]12c1ccccc1C3=O)C
Title of publication	Copper-Mediated Oxidative Coupling of Benzamides with Maleimides via Directed C-H Cleavage.
Authors of publication	Miura, Wataru; Hirano, Koji; Miura, Masahiro
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4034 - 4037
a	9.141 ± 0.006 Å
b	10.706 ± 0.009 Å
c	12.0986 ± 0.001 Å
α	73.26 ± 0.03°
β	68.76 ± 0.03°
γ	72.31 ± 0.04°
Cell volume	1030.1 ± 1.1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	0.801
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.	1555175.cif
238368	2019-11-24	cif/ Adding structures of 1555175 via cif-deposit CGI script.	1555175.cif