Crystallography Open Database

Information card for entry 2238705

Preview

Coordinates	2238705.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>R</i>,4<i>R</i>,6<i>S</i>,7<i>S</i>)-5,5-Dichloro-1,4,8,8-tetramethyltricyclo[5.4.1^1,7^.0^4,6^]dodecan-12-one
Formula	C16 H24 Cl2 O
Calculated formula	C16 H24 Cl2 O
SMILES	O=C1[C@@H]2[C@@H]3C([C@@]3(CC[C@@]1(C)CCCC2(C)C)C)(Cl)Cl
Title of publication	(1<i>R</i>,4<i>R</i>,6<i>S</i>,7<i>S</i>)-5,5-Dichloro-1,4,8,8-tetramethyltricyclo[5.4.1^1,7^.0^4,6^]dodecan-12-one
Authors of publication	Benharref, Ahmed; EL Karroumi, Jamal; Daran, Jean-Claude; Berraho, Moha
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1703
a	6.5835 ± 0.0002 Å
b	9.2584 ± 0.0003 Å
c	12.8428 ± 0.0005 Å
α	85.14 ± 0.003°
β	84.795 ± 0.003°
γ	89.067 ± 0.003°
Cell volume	776.74 ± 0.05 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	2238705.cif
91095	2013-12-09	cif/ Adding structures of 2238705 via cif-deposit CGI script.	2238705.cif