Crystallography Open Database

Information card for entry 4033493

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Structure parameters

Formula	C15 H13 N O3 S
Calculated formula	C15 H13 N O3 S
SMILES	c12c3c(cccc3ccc1OC)/C(=N/C(=O)OCC)S2
Title of publication	Polycyclic Aromatic N-Ethoxycarbonyl Thioamide S-Oxides and Their Triflic Acid Promoted Cyclization to Fluorescent Thiophene Imine-Fused Arenes.
Authors of publication	Witalewska, Marzena; Wrona-Piotrowicz, Anna; Makal, Anna; Zakrzewski, Janusz
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	1933 - 1939
a	13.6323 ± 0.0002 Å
b	15.09644 ± 0.00019 Å
c	25.7076 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5290.6 ± 0.12 Å³
Cell temperature	185 ± 0.1 K
Ambient diffraction temperature	185 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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