Crystallography Open Database

Information card for entry 4131645

Preview

Coordinates	4131645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Br2 O2
Calculated formula	C18 H26 Br2 O2
SMILES	Br[C@@H]1C(C2=C(O[C@@]3(CC2)C(=O)CC[C@H](Br)C3(C)C)CC1)(C)C.Br[C@H]1C(C2=C(O[C@]3(CC2)C(=O)CC[C@@H](Br)C3(C)C)CC1)(C)C
Title of publication	Enantiospecific Solvolytic Functionalization of Bromochlorides.
Authors of publication	Burckle, Alexander J.; Gál, Bálint; Seidl, Frederick J.; Vasilev, Vasil H.; Burns, Noah Z.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	38
Pages of publication	13562 - 13569
a	8.4426 ± 0.0007 Å
b	9.5333 ± 0.0007 Å
c	11.9143 ± 0.0009 Å
α	79.721 ± 0.001°
β	86.353 ± 0.001°
γ	71.283 ± 0.001°
Cell volume	893.62 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
241821 (current)	2019-11-25	cif/ Adding structures of 4131645 via cif-deposit CGI script.	4131645.cif