Crystallography Open Database

Information card for entry 4034877

Preview

Coordinates	4034877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O4 S
Calculated formula	C16 H16 O4 S
SMILES	S1c2c(C3=CC(C(=O)OC)(C(=O)OC)CC3C1)cccc2
Title of publication	Cascade Annulation of 2-Alkynylthioanisoles with Unsaturated α-Bromocarbonyls Leading to Thio-Benzobicyclic Skeletons.
Authors of publication	Gao, Yuzhen; Zhang, Pengbo; Li, Gang; Zhao, Yufen
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	22
Pages of publication	13726 - 13733
a	13.866 ± 0.002 Å
b	9.4032 ± 0.0015 Å
c	22.169 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2890.5 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0667
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.1982
Goodness-of-fit parameter for all reflections included in the refinement	0.764
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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