Crystallography Open Database

Information card for entry 1549332

Preview

Coordinates	1549332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Br2 Cl3 N O
Calculated formula	C8 H12 Br2 Cl3 N O
SMILES	BrC(Br)(COC(N)C(Cl)(Cl)Cl)C(C)(C)C
Title of publication	β C-H di-halogenation <i>via</i> iterative hydrogen atom transfer.
Authors of publication	Wappes, Ethan A.; Vanitcha, Avassaya; Nagib, David A.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	19
Pages of publication	4500 - 4504
a	18.3209 ± 0.0005 Å
b	12.3996 ± 0.0003 Å
c	12.1068 ± 0.0003 Å
α	90°
β	98.766 ± 0.001°
γ	90°
Cell volume	2718.2 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0214
Residual factor for significantly intense reflections	0.0177
Weighted residual factors for significantly intense reflections	0.0392
Weighted residual factors for all reflections included in the refinement	0.0404
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228746 (current)	2019-11-17	cif/ Updating files of 1549332 Original log message: Adding full bibliography for 1549332.cif.	1549332.cif
207514	2018-04-30	cif/ Adding structures of 1549332 via cif-deposit CGI script.	1549332.cif