Crystallography Open Database

Information card for entry 4133046

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Coordinates	4133046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Cl N O
Calculated formula	C15 H10 Cl N O
SMILES	Cl/C(=C\1c2ccccc2C(=O)N1)c1ccccc1
Title of publication	Ir(III)-Catalyzed Stereoselective Haloamidation of Alkynes Enabled by Ligand Participation.
Authors of publication	Hong, Seung Youn; Son, Junsoo; Kim, Dongwook; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	39
Pages of publication	12359 - 12363
a	5.1777 ± 0.0002 Å
b	20.3335 ± 0.0007 Å
c	11.7701 ± 0.0005 Å
α	90°
β	102.093 ± 0.0015°
γ	90°
Cell volume	1211.67 ± 0.08 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.0752
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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