Crystallography Open Database

Information card for entry 8107702

Preview

Coordinates	8107702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H15 N O2 S2
Calculated formula	C24 H15 N O2 S2
SMILES	s1c(nc2ccccc12)c1c(OC(=S)Oc2ccccc2)cc2ccccc2c1
Title of publication	Crystal structure of O-(3-(benzo[d]thiazol-2-yl)naphthalen-2-yl) O-phenyl carbonothioate, C24H15NO2S2
Authors of publication	Wang, Qian; Liu, Yong-Lang; Ye, Jiang-Hai; Zou, Juan; Wu, Chong; Yang, Wu-De
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1201 - 1203
a	20.825 ± 0.0011 Å
b	5.3649 ± 0.0003 Å
c	18.8787 ± 0.0011 Å
α	90°
β	106.278 ± 0.002°
γ	90°
Cell volume	2024.7 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
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	0.0607
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287964 (current)	2023-12-04	cif/ Adding structures of 8107702 via cif-deposit CGI script.	8107702.cif