Crystallography Open Database

Information card for entry 1518294

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Structure parameters

Formula	C22 H28 N2 O4
Calculated formula	C22 H28 N2 O4
SMILES	O(c1ccc2cc(ccc2c1)/C(=C\N(=O)=O)ON1C(CCCC1(C)C)(C)C)C
Title of publication	Aerobic oxynitration of alkynes with (t)BuONO and TEMPO.
Authors of publication	Dutta, Uttam; Maity, Soham; Kancherla, Rajesh; Maiti, Debabrata
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6302 - 6305
a	7.564 ± 0.005 Å
b	23.309 ± 0.005 Å
c	12.081 ± 0.005 Å
α	90 ± 0.005°
β	100.459 ± 0.005°
γ	90 ± 0.005°
Cell volume	2094.6 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2575
Goodness-of-fit parameter for all reflections included in the refinement	1.177
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518294.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518294.cif
131529	2015-02-08	cif/ Updating files of 1518294, 1518295 Original log message: Adding full bibliography for 1518294--1518295.cif.	1518294.cif
127765	2014-11-21	cif/ Adding structures of 1518294 via cif-deposit CGI script.	1518294.cif