Crystallography Open Database

Information card for entry 7116896

Preview

Coordinates	7116896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N O4 S
Calculated formula	C22 H27 N O4 S
SMILES	SC(CC(=O)NCc1ccccc1)(c1ccc(OC)cc1)C(=O)OC(C)(C)C
Title of publication	Amine-catalyzed tunable reactions of allenoates with dithioesters: formal [4+2] and [2+2] cycloadditions for the synthesis of 2,3-dihydro-1,4-oxathiines and enantioenriched thietanes
Authors of publication	Hai-Bin Yang; Yu-Chao Yuan; Yin Wei; Min Shi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	6430
a	31.687 ± 0.003 Å
b	6.2286 ± 0.0005 Å
c	23.0782 ± 0.0019 Å
α	90°
β	106.427 ± 0.003°
γ	90°
Cell volume	4368.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1071
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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