Crystallography Open Database

Information card for entry 1543043

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Structure parameters

Chemical name	(1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-9-yl 4-methylbenzene-1-sulfonate
Formula	C23 H32 Cl2 O3 S
Calculated formula	C23 H32 Cl2 O3 S
SMILES	S(=O)(=O)(O[C@H]1[C@@H]2C(CCC[C@@]3([C@]2(C3(Cl)Cl)CC[C@@H]1C)C)(C)C)c1ccc(cc1)C
Title of publication	(1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-9-yl 4-methylbenzene-1-sulfonate
Authors of publication	Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Oukhrib, Abdelouahd; Berraho, Moha
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	4
Pages of publication	x160422
a	9.41 ± 0.005 Å
b	9.667 ± 0.005 Å
c	25.285 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2300.1 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1543043.cif 1543043.hkl
181836	2016-04-06	cif/ hkl/ Adding structures of 1543043 via cif-deposit CGI script.	1543043.cif 1543043.hkl