Crystallography Open Database

Information card for entry 1555520

Preview

Coordinates	1555520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 Cl N2
Calculated formula	C9 H7 Cl N2
SMILES	ClNc1nc2ccccc2cc1
Title of publication	Story of an Age-Old Reagent: An Electrophilic Chlorination of Arenes and Heterocycles by 1-Chloro-1,2-benziodoxol-3-one.
Authors of publication	Wang, Mengzhou; Zhang, Yanyan; Wang, Tao; Wang, Chao; Xue, Dong; Xiao, Jianliang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	1976 - 1979
a	9.8146 ± 0.0003 Å
b	3.9248 ± 0.0001 Å
c	20.553 ± 0.0006 Å
α	90°
β	103.021 ± 0.001°
γ	90°
Cell volume	771.35 ± 0.04 Å³
Cell temperature	153 K
Ambient diffraction temperature	153.01 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	0.0421
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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