Crystallography Open Database

Information card for entry 1520637

1520636 << 1520637 >> 1520638

Preview

Coordinates	1520637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 F O2
Calculated formula	C21 H15 F O2
SMILES	c12ccccc1O[C@H](c1ccccc1)[C@](c1ccccc1)(C2=O)F.c12ccccc1O[C@@H](c1ccccc1)[C@@](c1ccccc1)(C2=O)F
Title of publication	Tandem Alkyne Hydroacylation and Oxo-Michael Addition: Diastereoselective Synthesis of 2,3-Disubstituted Chroman-4-ones and Fluorinated Derivatives.
Authors of publication	Du, Xiang-Wei; Stanley, Levi M.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3276 - 3279
a	12.0845 ± 0.0012 Å
b	5.9453 ± 0.0006 Å
c	22.597 ± 0.002 Å
α	90°
β	103.246 ± 0.0016°
γ	90°
Cell volume	1580.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0597
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
141400 (current)	2015-07-09	cif/ Updating files of 1520637 Original log message: Adding full bibliography for 1520637.cif.	1520637.cif
139532	2015-06-24	cif/ Adding structures of 1520637 via cif-deposit CGI script.	1520637.cif