Crystallography Open Database

Information card for entry 1555327

Preview

Coordinates	1555327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Cl F2 N
Calculated formula	C15 H10 Cl F2 N
SMILES	Clc1c(cccc1)C(C(F)F)(c1ccccc1)C#N
Title of publication	α-Difluoromethylation on sp(3) Carbon of Nitriles Using Fluoroform and Ruppert-Prakash Reagent.
Authors of publication	Aikawa, Kohsuke; Maruyama, Kenichi; Honda, Kazuya; Mikami, Koichi
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4882 - 4885
a	6.5538 ± 0.0005 Å
b	13.9376 ± 0.001 Å
c	13.754 ± 0.0011 Å
α	90°
β	92.544 ± 0.003°
γ	90°
Cell volume	1255.11 ± 0.17 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.0864
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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