Crystallography Open Database

Information card for entry 2238065

Preview

Coordinates	2238065.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Bibromo-2,2-dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
Formula	C17 H24 Br2 Cl2
Calculated formula	C17 H24 Br2 Cl2
SMILES	CC1(C)CCC[C@@]2([C@]3([C@@H]1[C@@H]1C([C@]1(C)CC3)(Br)Br)C2(Cl)Cl)C
Title of publication	(1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Dibromo-2,2-dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
Authors of publication	Oukhrib, Abdelouahd; Benharref, Ahmed; Saadi, Mohamed; Berraho, Moha; El Ammari, Lahcen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	o739
a	18.377 ± 0.016 Å
b	6.519 ± 0.006 Å
c	30.82 ± 0.03 Å
α	90°
β	93.233 ± 0.016°
γ	90°
Cell volume	3686 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2238065.cif
86778	2013-07-11	cif/ Adding structures of 2238065 via cif-deposit CGI script.	2238065.cif