Crystallography Open Database

Information card for entry 4033706

Preview

Coordinates	4033706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O3 S
Calculated formula	C21 H22 N2 O3 S
SMILES	S1/C(N(c2c1cccc2)CCC(=O)OCCCC)=N\C(=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	39.285 ± 0.015 Å
b	5.8249 ± 0.0012 Å
c	17.044 ± 0.004 Å
α	90°
β	91.05 ± 0.03°
γ	90°
Cell volume	3899.5 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1667
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2176
Weighted residual factors for all reflections included in the refinement	0.2546
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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