Crystallography Open Database

Information card for entry 7159979

Preview

Coordinates	7159979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Cl3 N3 O2
Calculated formula	C11 H8 Cl3 N3 O2
Title of publication	Regioselective 5-<i>exo-dig</i> (halo)cyclization of <i>N</i>-propargyloxycarbonyl guanidine derivatives under mild conditions.
Authors of publication	Lin, Bohong; Ruan, Yaoping; Hou, Qi; Yuan, Zhijun; Liang, Yunshi; Zhang, Jing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	27
Pages of publication	5585 - 5590
a	7.5748 ± 0.0003 Å
b	12.5331 ± 0.0004 Å
c	13.9255 ± 0.0005 Å
α	91.813 ± 0.001°
β	97.617 ± 0.001°
γ	102.826 ± 0.001°
Cell volume	1275.11 ± 0.08 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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