Crystallography Open Database

Information card for entry 4023410

Preview

Coordinates	4023410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 I
Calculated formula	C21 H15 I
SMILES	IC1=C(C(c2c1cccc2)c1ccccc1)c1ccccc1
Title of publication	Efficient Synthesis of 3-Iodoindenes via Lewis-Acid Catalyzed Friedel-Crafts Cyclization of Iodinated Allylic Alcohols
Authors of publication	Xiaobo Zhou; Huimin Zhang; Xin Xie; Yanzhong Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	3958 - 3960
a	9.476 ± 0.006 Å
b	9.948 ± 0.008 Å
c	10.069 ± 0.008 Å
α	70.22 ± 0.03°
β	83.19 ± 0.03°
γ	78.26 ± 0.03°
Cell volume	873.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.2197
Weighted residual factors for all reflections included in the refinement	0.2445
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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