Crystallography Open Database

Information card for entry 1558022

Preview

Coordinates	1558022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O6 S
Calculated formula	C15 H19 N O6 S
SMILES	S(=O)(=O)(N1[C@]([C@H](CC1)C(=O)O)(C(=O)OC)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@]([C@@H](CC1)C(=O)O)(C(=O)OC)C)c1ccc(cc1)C
Title of publication	Phosphine-catalyzed [3 + 2] annulation of 2-aminoacrylates with allenoates and mechanistic studies
Authors of publication	Wu, Xiao-Yun; Gui, Hou-Ze; Jangra, Harish; Wei, Yin; Zipse, Hendrik; Shi, Min
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	12
Pages of publication	3959 - 3964
a	13.3705 ± 0.0002 Å
b	7.2739 ± 0.0001 Å
c	31.8622 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3098.78 ± 0.08 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.02 K
Number of distinct elements	5
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	0.0351
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257222 (current)	2020-10-06	cif/ Updating files of 1558022 Original log message: Adding full bibliography for 1558022.cif.	1558022.cif
253770	2020-07-06	cif/ Updating files of 1558022 Original log message: Adding full bibliography for 1558022.cif.	1558022.cif
251823	2020-05-06	cif/ Adding structures of 1558022 via cif-deposit CGI script.	1558022.cif