Crystallography Open Database

Information card for entry 4033705

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Coordinates	4033705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 F N2 O S
Calculated formula	C14 H9 F N2 O S
SMILES	s1c(nc2c1cc(F)cc2)NC(=O)c1ccccc1
Title of publication	On Water: Metal-Free Synthesis of Highly Functionalized Benzothiazolylidene from ortho-Haloanilines.
Authors of publication	Saini, Kapil Mohan; Saunthwal, Rakesh K.; Kumar, Shiv; Verma, Akhilesh K.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	5
Pages of publication	2689 - 2698
a	27.762 ± 0.006 Å
b	8.2 ± 0.002 Å
c	11.158 ± 0.003 Å
α	90°
β	91.106 ± 0.019°
γ	90°
Cell volume	2539.6 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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