Crystallography Open Database

Information card for entry 1554890

Preview

Coordinates	1554890.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2R,4R,5R)-2,5-dichlorohexane-1,3-diyl bis((4-bromophenyl)carbamate)
Formula	C13 H16 Br Cl2 N O3
Calculated formula	C13 H16 Br Cl2 N O3
SMILES	Brc1ccc(NC(=O)OC[C@@H](Cl)[C@H](O)C[C@H](Cl)C)cc1
Title of publication	Stereochemical studies of the opening of chloro vinyl epoxides: cyclic chloronium ions as intermediates.
Authors of publication	Shemet, Andrej; Sarlah, David; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1878 - 1881
a	10.669 ± 0.003 Å
b	4.7706 ± 0.0014 Å
c	15.964 ± 0.005 Å
α	90°
β	107.952 ± 0.004°
γ	90°
Cell volume	773 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.0399
Goodness-of-fit parameter for all reflections included in the refinement	0.899
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238182 (current)	2019-11-24	cif/ Adding structures of 1554890 via cif-deposit CGI script.	1554890.cif