Crystallography Open Database

Information card for entry 2238243

Preview

Coordinates	2238243.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>S</i>,2<i>R</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>)-9,9-Dibromo-2,6,6,10-tetramethyl-1α,2α-epoxytricyclo[5.5.0.0^8,10^]dodecane
Formula	C16 H24 Br2 O
Calculated formula	C16 H24 Br2 O
SMILES	CC1(C)CCC[C@@]2([C@]3([C@@H]1[C@@H]1C([C@]1(C)CC3)(Br)Br)O2)C
Title of publication	(1<i>S</i>,2<i>R</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>)-9,9-Dibromo-2,6,6,10-tetramethyl-1α,2α-epoxytricyclo[5.5.0.0^8,10^]dodecane
Authors of publication	Benharref, Ahmed; El Karroumi, Jamal; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	o1037 - o1038
a	8.8056 ± 0.0013 Å
b	15.648 ± 0.003 Å
c	12.139 ± 0.0016 Å
α	90°
β	91.769 ± 0.01°
γ	90°
Cell volume	1671.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238243.cif
87498	2013-08-27	cif/ Adding structures of 2238243 via cif-deposit CGI script.	2238243.cif