Crystallography Open Database

Information card for entry 4102753

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Coordinates	4102753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 Cl O2
Calculated formula	C18 H25 Cl O2
SMILES	c1cc(cc2c1CC[C@@H]1[C@]2(C)CCC[C@]1(C(C)(C)O)O)Cl
Title of publication	Enantioselective Cationic Polyene Cyclization vs Enantioselective Intramolecular Carbonyl-Ene Reaction
Authors of publication	Yu-Jun Zhao; Bin Li; Li-Jun Serena Tan; Zhi-Liang Shen; Teck-Peng Loh
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10242 - 10244
a	6.6693 ± 0.0002 Å
b	7.8743 ± 0.0004 Å
c	30.0251 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1576.8 ± 0.11 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0447
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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