Crystallography Open Database

Information card for entry 1545501

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Structure parameters

Chemical name	1-[(1<i>R</i>,2<i>S</i>,4<i>R</i>,7<i>S</i>)-3,3-Dichloro-4,11,11-trimethyltricyclo[5.4.0.0^2,4^]undecan-7-yl]ethanone
Formula	C16 H24 Cl2 O
Calculated formula	C16 H24 Cl2 O
SMILES	ClC1(Cl)[C@H]2[C@H]3[C@@](C(=O)C)(CC[C@@]12C)CCCC3(C)C
Title of publication	1-[(1<i>R</i>,2<i>S</i>,4<i>R</i>,7<i>S</i>)-3,3-Dichloro-4,11,11-trimethyltricyclo[5.4.0.0^2,4^]undecan-7-yl]ethanone
Authors of publication	Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Ait Elhad, Mustapha; Oukhrib, Abdelouahd; Berraho, Moha
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	2
Pages of publication	x170198
a	13.373 ± 0.003 Å
b	13.996 ± 0.003 Å
c	17.219 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3222.9 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0361
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
193965 (current)	2017-03-05	cif/ hkl/ Adding structures of 1545501 via cif-deposit CGI script.	1545501.cif 1545501.hkl