Crystallography Open Database

Information card for entry 2004712

2004711 << 2004712 >> 2004713

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Coordinates	2004712.cif
Original IUCr paper	HTML

Structure parameters

Formula	C13 H11 I O3
Calculated formula	C13 H11 I O3
SMILES	COc1ccc2c(c1I)cc(cc2)OC(=O)C
Title of publication	1-Iodo-2-methoxy-7-naphthyl Acetate
Authors of publication	Prince, P.; Fronczek, F. R.; Gandour, R. D.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	4
Pages of publication	944 - 947
a	7.7051 ± 0.0009 Å
b	8.061 ± 0.0008 Å
c	20.419 ± 0.002 Å
α	90°
β	93.338 ± 0.009°
γ	90°
Cell volume	1266.1 ± 0.2 Å³
Cell temperature	296 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0485
Goodness-of-fit parameter for significantly intense reflections	2.493
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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