Crystallography Open Database

Information card for entry 7129200

Preview

Coordinates	7129200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 S
Calculated formula	C18 H20 S
SMILES	S1[C@@H](C[C@@H](c2c1cc(cc2C)C)c1ccccc1)C.S1[C@H](C[C@H](c2c1cc(cc2C)C)c1ccccc1)C
Title of publication	Brønsted Acid-Catalyzed Solvent-Controlled Regioselective Hydrothiolation and Diastereoselective Cascade Cyclization of Dienes
Authors of publication	Ji, Kai; Lu, Ka; Huang, Jie; Li, Zi-Hao; Ding, Tong-Mei; Chen, Zhi-Min
Journal of publication	Chemical Communications
Year of publication	2021
a	29.0653 ± 0.0006 Å
b	5.67134 ± 0.0001 Å
c	19.4203 ± 0.0004 Å
α	90°
β	108.856 ± 0.002°
γ	90°
Cell volume	3029.43 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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