Crystallography Open Database

Information card for entry 1507842

Preview

Coordinates	1507842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 O4 S
Calculated formula	C17 H14 O4 S
SMILES	S1(=C(C(=O)OC)C(=O)OC)c2ccccc2c2c1cccc2
Title of publication	Design, preparation, X-ray crystal structure, and reactivity of o-alkoxyphenyliodonium bis(methoxycarbonyl)methanide, a highly soluble carbene precursor.
Authors of publication	Zhu, Chenjie; Yoshimura, Akira; Ji, Lei; Wei, Yunyang; Nemykin, Victor N.; Zhdankin, Viktor V.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	12
Pages of publication	3170 - 3173
a	5.5663 ± 0.0003 Å
b	17.8925 ± 0.0009 Å
c	16.0834 ± 0.0011 Å
α	90°
β	90.338 ± 0.006°
γ	90°
Cell volume	1601.8 ± 0.16 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections	0.1247
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	0.9546
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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