Crystallography Open Database

Information card for entry 1552394

Preview

Coordinates	1552394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 O S
Calculated formula	C13 H10 O S
SMILES	s1ccc2ccc3ccc(OC)cc3c12
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	14.7585 ± 0.0013 Å
b	5.6771 ± 0.0005 Å
c	12.3197 ± 0.0011 Å
α	90°
β	97.4501 ± 0.0018°
γ	90°
Cell volume	1023.5 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0428
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
219175 (current)	2019-10-09	cif/ Adding structures of 1552392, 1552393, 1552394, 1552395, 1552396, 1552397, 1552398, 1552399, 1552400 via cif-deposit CGI script.	1552394.cif