Crystallography Open Database

Information card for entry 1545169

Preview

Coordinates	1545169.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(-)-R-1-(benzyloxy)-5,5-dichloro-6-methylhept-2-yn-4-ol
Formula	C15 H18 Cl2 O2
Calculated formula	C15 H18 Cl2 O2
SMILES	ClC(Cl)(C(C)C)[C@H](O)C#CCOCc1ccccc1
Title of publication	Enantioselective Addition of Alkynes to α,α-Dichlorinated Aldehydes.
Authors of publication	Sempere Molina, Yeshua; Ruchti, Jonathan; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	743 - 745
a	5.9062 ± 0.0003 Å
b	9.1377 ± 0.0004 Å
c	13.7532 ± 0.0006 Å
α	90°
β	90.423 ± 0.002°
γ	90°
Cell volume	742.23 ± 0.06 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation probe	x-ray
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
193642 (current)	2017-03-04	cif/ Updating files of 1545169 Original log message: Adding full bibliography for 1545169.cif.	1545169.cif
191043	2017-01-28	cif/ Adding structures of 1545169 via cif-deposit CGI script.	1545169.cif