Crystallography Open Database

Information card for entry 4038476

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Structure parameters

Formula	C17 H17 Cl N2 O S
Calculated formula	C17 H17 Cl N2 O S
SMILES	Clc1ccc(Sc2ccccc2/N=C/N2CCOCC2)cc1
Title of publication	Copper-Catalyzed Three-Component Redox-Neutral Ring Opening of Benzothiazoles to 1-Amino-<i>N</i>-(2-(phenylthio)phenyl)methanimine.
Authors of publication	Zheng, Nian; Liu, Ce; Ding, Ya-Nan; Shi, Wei-Yu; Zhang, Bo-Sheng; Liang, Yong-Min
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	12
Pages of publication	7666 - 7673
a	16.4728 ± 0.0004 Å
b	9.39367 ± 0.00019 Å
c	22.5176 ± 0.0005 Å
α	90°
β	106.731 ± 0.003°
γ	90°
Cell volume	3336.87 ± 0.14 Å³
Cell temperature	293.1 ± 0.2 K
Ambient diffraction temperature	293.1 ± 0.2 K
Number of distinct elements	6
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	0.055
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038476.cif
253747	2020-07-04	cif/ Updating files of 4038476, 4038477, 4038478 Original log message: Adding full bibliography for 4038476--4038478.cif.	4038476.cif
253068	2020-06-11	cif/ Adding structures of 4038476 via cif-deposit CGI script.	4038476.cif