Crystallography Open Database

Information card for entry 1519923

1519922 << 1519923 >> 1519924

Preview

Coordinates	1519923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 O3
Calculated formula	C21 H34 O3
SMILES	O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C#C)CC[C@@]4([C@H]3CC[C@]12C)C.O
Title of publication	Fluoride-assisted activation of calcium carbide: a simple method for the ethynylation of aldehydes and ketones.
Authors of publication	Hosseini, Abolfazl; Seidel, Daniel; Miska, Andreas; Schreiner, Peter R.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2808 - 2811
a	6.1791 ± 0.0002 Å
b	23.0423 ± 0.0006 Å
c	6.9392 ± 0.0002 Å
α	90°
β	110.037 ± 0.001°
γ	90°
Cell volume	928.21 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140289 (current)	2015-07-05	cif/ Updating files of 1519923 Original log message: Adding full bibliography for 1519923.cif.	1519923.cif
137266	2015-05-23	cif/ Adding structures of 1519923 via cif-deposit CGI script.	1519923.cif