Crystallography Open Database

Information card for entry 4030335

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Structure parameters

Formula	C16 H18 N2 O4
Calculated formula	C16 H18 N2 O4
SMILES	N1/C(=C(\CN(C)C(=O)C)C(=O)OC)c2cc(ccc2C1=O)C
Title of publication	Catalyst-Free Approach to Construct C-C Bond Initiated by N-O Bond Cleavage under Thermal Conditions.
Authors of publication	Li, Dan-Dan; Li, Zhong-Yuan; Wang, Guan-Wu
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	190
a	25.5426 ± 0.0004 Å
b	25.5426 ± 0.0004 Å
c	4.6785 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3052.37 ± 0.09 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030335.cif
178482	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030335.cif
130718	2015-02-04	cif/ Updating files of 4030335 Original log message: Adding full bibliography for 4030335.cif.	4030335.cif
128673	2014-12-13	cif/ Adding structures of 4030335 via cif-deposit CGI script.	4030335.cif