Crystallography Open Database

Information card for entry 2007310

2007309 << 2007310 >> 2007311

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Coordinates	2007310.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1R,2R,4R,5S,1'E)-1,2,4-trichloro-5-(2'-chloroethenyl-1,5- dimethylcyclohexane)
Formula	C10 H14 Cl4
Calculated formula	C10 H14 Cl4
SMILES	Cl[C@@]1([C@H](Cl)C[C@@H](Cl)[C@@](\C=C\Cl)(C1)C)C
Title of publication	Absolute Configuration of a Tetrachloro Monoterpene from <i>Plocamium cartilagineum</i>
Authors of publication	Rivera, Patricio; Manríquez, Victor; Wittke, Oscar
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	6
Pages of publication	816 - 818
a	7.269 ± 0.001 Å
b	8.03 ± 0.002 Å
c	11.055 ± 0.002 Å
α	90°
β	103.76 ± 0.03°
γ	90°
Cell volume	626.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 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	0.0266
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for all reflections	0.0724
Weighted residual factors for significantly intense reflections	0.0713
Goodness-of-fit parameter for all reflections	1.09
Goodness-of-fit parameter for significantly intense reflections	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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