Crystallography Open Database

Information card for entry 1518295

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Structure parameters

Formula	C18 H23 N3 O3
Calculated formula	C18 H23 N3 O3
SMILES	O(N1C(CCCC1(C)C)(C)C)C(=C\N(=O)=O)\c1ccc(cc1)C#N
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	21.841 ± 0.004 Å
b	13.887 ± 0.003 Å
c	11.976 ± 0.002 Å
α	90°
β	93.43 ± 0.03°
γ	90°
Cell volume	3625.9 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1518295.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.	1518295.cif
131529	2015-02-08	cif/ Updating files of 1518294, 1518295 Original log message: Adding full bibliography for 1518294--1518295.cif.	1518295.cif
127766	2014-11-21	cif/ Adding structures of 1518295 via cif-deposit CGI script.	1518295.cif