Crystallography Open Database

Information card for entry 7224057

Preview

Coordinates	7224057.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S,R)-3p
Chemical name	(S)-7-((R)-1-(4-bromophenyl)prop-2-yn-1-yl)-1,4-dioxaspiro[4.5]decan-8-one
Formula	C17 H17 Br O3
Calculated formula	C17 H17 Br O3
SMILES	Brc1ccc([C@H]([C@H]2C(=O)CCC3(C2)OCCO3)C#C)cc1.Brc1ccc([C@@H]([C@@H]2C(=O)CCC3(C2)OCCO3)C#C)cc1
Title of publication	Highly diastereo-/enantioselective Cu-catalyzed propargylic alkylations of propargyl acetates with cyclic enamines
Authors of publication	Zhang, Cheng; Hui, Yun-Ze; Zhang, De-Yang; Hu, Xiang-Ping
Journal of publication	RSC Adv.
Year of publication	2016
a	5.776 ± 0.003 Å
b	32.024 ± 0.016 Å
c	9.608 ± 0.004 Å
α	90°
β	115.031 ± 0.013°
γ	90°
Cell volume	1610.3 ± 1.4 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	0.1427
Residual factor for significantly intense reflections	0.0938
Weighted residual factors for significantly intense reflections	0.2529
Weighted residual factors for all reflections included in the refinement	0.2839
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175272 (current)	2016-01-29	cif/ Adding structures of 7224057 via cif-deposit CGI script.	7224057.cif