Crystallography Open Database

Information card for entry 4027355

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Structure parameters

Formula	C20 H17 N5 O5
Calculated formula	C20 H17 N5 O5
SMILES	O1c2ccc(cc2C=C[C@H]1[C@H](C)C/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)C#N.O1c2ccc(cc2C=C[C@@H]1[C@@H](C)C/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)C#N
Title of publication	Aromatic Cations from Oxidative Carbon-Hydrogen Bond Cleavage in Bimolecular Carbon-Carbon Bond Forming Reactions
Authors of publication	Dane J. Clausen; Paul E. Floreancig
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6574 - 6582
a	5.651 ± 0.002 Å
b	11.88 ± 0.007 Å
c	15.389 ± 0.008 Å
α	109.06 ± 0.03°
β	100.31 ± 0.04°
γ	90.81 ± 0.03°
Cell volume	957.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2896
Residual factor for significantly intense reflections	0.1007
Weighted residual factors for significantly intense reflections	0.1999
Weighted residual factors for all reflections included in the refinement	0.2759
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4027355.cif
178452	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 4/02/73.	4027355.cif
81437	2013-04-15	cif/ Adding structures of 4027355 via cif-deposit CGI script.	4027355.cif