Crystallography Open Database

Information card for entry 2238437

Preview

Coordinates	2238437.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Dibromo-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
Formula	C17 H26 Br2
Calculated formula	C17 H26 Br2
SMILES	[C@@]123C[C@@]1(CCCC([C@H]2[C@@H]1C([C@@]1(CC3)C)(Br)Br)(C)C)C
Title of publication	(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Dibromo-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
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	8
Pages of publication	o1261
a	6.585 ± 0.007 Å
b	29.05 ± 0.03 Å
c	9.385 ± 0.009 Å
α	90°
β	110.29 ± 0.02°
γ	90°
Cell volume	1684 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	2238437.cif
88295	2013-09-04	cif/ Adding structures of 2238437 via cif-deposit CGI script.	2238437.cif