Crystallography Open Database

Information card for entry 4517167

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Structure parameters

Formula	C18 H24 N2 O
Calculated formula	C18 H24 N2 O
SMILES	O(c1ncc(NC(c2ccc(C(C)(C)C)cc2)C)cc1)C
Title of publication	Iron-Catalyzed Reductive Coupling of Nitroarenes with Olefins: Intermediate of Iron–Nitroso Complex
Authors of publication	Song, Heng; Yang, Zhuoyi; Tung, Chen-Ho; Wang, Wenguang
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	276
a	11.3428 ± 0.0003 Å
b	11.7215 ± 0.0003 Å
c	24.5548 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3264.67 ± 0.15 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517167.cif
245062	2019-12-14	cif/ Adding structures of 4517165, 4517166, 4517167, 4517168 via cif-deposit CGI script.	4517167.cif