Crystallography Open Database

Information card for entry 1552396

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Structure parameters

Formula	C14 H12 O2 S
Calculated formula	C14 H12 O2 S
SMILES	s1ccc2ccc3cc(OC)cc(OC)c3c12
Title of publication	Synthesis of the fused heterocyclic systems via Mallory photoreaction of arylthienylethenes
Authors of publication	Dyachenko , Natalia V.; Khoroshutin, Andrey V.; Sotnikova, Yulia; Karnoukhova, Valentina A.; Tokarev, Sergey; Anisimov, Alexander V.; Fedorov, Yury V.; Fedorova, Olga
Journal of publication	Photochemical & Photobiological Sciences
Year of publication	2019
a	10.3332 ± 0.0006 Å
b	14.5631 ± 0.0009 Å
c	15.1782 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2284.1 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552396.cif
219175	2019-10-09	cif/ Adding structures of 1552392, 1552393, 1552394, 1552395, 1552396, 1552397, 1552398, 1552399, 1552400 via cif-deposit CGI script.	1552396.cif