Crystallography Open Database

Information card for entry 1548610

Preview

Coordinates	1548610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 O S2
Calculated formula	C17 H14 O S2
SMILES	S1C(=C(C(=O)c2ccccc2)c2ccccc2)SCC1
Title of publication	Photoredox-Catalyzed C-H Arylation of Internal Alkenes to Tetrasubstituted Alkenes: Synthesis of Tamoxifen.
Authors of publication	Wang, Quannan; Yang, Xiaoge; Wu, Ping; Yu, Zhengkun
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	22
Pages of publication	6248 - 6251
a	9.5414 ± 0.0008 Å
b	17.3999 ± 0.0011 Å
c	9.7984 ± 0.0008 Å
α	90°
β	116.714 ± 0.011°
γ	90°
Cell volume	1453.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0538
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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