Crystallography Open Database

Information card for entry 4126204

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Structure parameters

Formula	C13 H15 F I N O
Calculated formula	C13 H15 F I N O
SMILES	c1cc(ccc1C(=O)NC1CCC(CC1)I)F
Title of publication	Nickel-Catalyzed C-Alkylation of Nitroalkanes with Unactivated Alkyl Iodides.
Authors of publication	Rezazadeh, Sina; Devannah, Vijayarajan; Watson, Donald A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	15.4052 ± 0.0004 Å
b	9.1917 ± 0.0002 Å
c	9.8522 ± 0.0003 Å
α	90°
β	104.873 ± 0.002°
γ	90°
Cell volume	1348.33 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126204.cif
197715	2017-06-10	cif/ Adding structures of 4126204 via cif-deposit CGI script.	4126204.cif