Crystallography Open Database

Information card for entry 4033603

Preview

Coordinates	4033603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H8 Cl F2 N
Calculated formula	C4 H8 Cl F2 N
SMILES	[Cl-].[NH3+]C1C(F)(F)CC1
Title of publication	Last of the gem-Difluorocycloalkanes: Synthesis and Characterization of 2,2-Difluorocyclobutyl-Substituted Building Blocks.
Authors of publication	Chernykh, Anton V.; Melnykov, Kostiantyn P.; Tolmacheva, Nataliya A.; Kondratov, Ivan S.; Radchenko, Dmytro S.; Daniliuc, Constantin G.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.; Kuchkovska, Yuliya O.; Grygorenko, Oleksandr O.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	13
Pages of publication	8487 - 8496
a	9.1839 ± 0.0004 Å
b	9.046 ± 0.0004 Å
c	14.9911 ± 0.0007 Å
α	90°
β	91.1716 ± 0.0013°
γ	90°
Cell volume	1245.16 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0239
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
223221 (current)	2019-11-04	cif/ Updating files of 4033602, 4033603 Original log message: Adding full bibliography for 4033602--4033603.cif.	4033603.cif
215284	2019-05-18	cif/ Adding structures of 4033603 via cif-deposit CGI script.	4033603.cif