Crystallography Open Database

Information card for entry 4104393

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Structure parameters

Formula	C17 H13 Cl O3
Calculated formula	C17 H13 Cl O3
SMILES	Cl/C(=C\C(=O)c1ccc(cc1)C(=O)OC)c1ccccc1
Title of publication	Iridium-Catalyzed Addition of Acid Chlorides to Terminal Alkynes
Authors of publication	Tomohiro Iwai; Tetsuaki Fujihara; Jun Terao; Yasushi Tsuji
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	6668 - 6669
a	14.7624 ± 0.0015 Å
b	5.7017 ± 0.0006 Å
c	16.5862 ± 0.0015 Å
α	90°
β	94.381 ± 0.006°
γ	90°
Cell volume	1392 ± 0.2 Å³
Cell temperature	153.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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