Crystallography Open Database

Information card for entry 4033793

Preview

Coordinates	4033793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Cl3 N
Calculated formula	C16 H14 Cl3 N
SMILES	c1(ccccc1)N1CCc2ccccc2C1C(Cl)(Cl)Cl
Title of publication	Oxidative α-Trichloromethylation of Tertiary Amines: An Entry to α-Amino Acid Esters.
Authors of publication	Xu, Changming; Zhu, Zhaobin; Wang, Yongchang; Jing, Zhiguo; Gao, Bin; Zhao, Li; Dong, Wen-Kui
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	2234 - 2242
a	5.9898 ± 0.0003 Å
b	13.5958 ± 0.0006 Å
c	18.3204 ± 0.0009 Å
α	90°
β	94.635 ± 0.001°
γ	90°
Cell volume	1487.06 ± 0.12 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	4
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	0.0464
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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