Crystallography Open Database

Information card for entry 2229738

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Structure parameters

Chemical name	<i>rac</i>-2-<i>tert</i>-Butyl-2,4,5,6,6-pentachlorocyclohex-3-en-1-one
Formula	C10 H11 Cl5 O
Calculated formula	C10 H11 Cl5 O
SMILES	Cl[C@]1(C(=O)C(Cl)(Cl)[C@H](Cl)C(=C1)Cl)C(C)(C)C.Cl[C@@]1(C(=O)C(Cl)(Cl)[C@@H](Cl)C(=C1)Cl)C(C)(C)C
Title of publication	<i>rac</i>-2-<i>tert</i>-Butyl-2,4,5,6,6-pentachlorocyclohex-3-en-1-one
Authors of publication	Maharramov, Abel M.; Allahverdiyev, Mirza A.; Mammadov, Elmar Y.; Askerova, Ayten R.; Rashidov, Bahruz A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	o881
a	6.9466 ± 0.0007 Å
b	15.7237 ± 0.0015 Å
c	12.1785 ± 0.0013 Å
α	90°
β	94.903 ± 0.005°
γ	90°
Cell volume	1325.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181218 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97.	2229738.cif 2229738.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2229738.cif 2229738.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229738.cif 2229738.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2229738.cif 2229738.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229738.cif 2229738.hkl
19531	2011-05-17	hkl/2/ Adding Fobs data for the latest IUCr deposition.	2229738.cif 2229738.hkl
19208	2011-05-06	../uploads/cif-deposit/cod/cif Adding structures of 2229738 via cif-deposit CGI script.	2229738.cif