Crystallography Open Database

Information card for entry 4513847

Preview

Coordinates	4513847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 O
Calculated formula	C18 H14 O
SMILES	O[C@H](CC#C)c1ccccc1C#Cc1ccccc1
Title of publication	Chiral Brønsted Acid-Catalyzed Asymmetric Allyl(propargyl)boration Reaction ofortho-Alkynyl Benzaldehydes: Synthetic Applications and Factors Governing the Enantioselectivity
Authors of publication	Rodríguez, Elsa; Grayson, Matthew N.; Asensio, Amparo; Barrio, Pablo; Houk, K. N.; Fustero, Santos
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2506
a	10.5044 ± 0.0002 Å
b	4.7708 ± 0.0001 Å
c	13.7318 ± 0.0003 Å
α	90°
β	97.605 ± 0.002°
γ	90°
Cell volume	682.11 ± 0.02 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	0.0323
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181417 (current)	2016-04-04	cif/ Updating files of 4513846, 4513847 Original log message: Adding full bibliography for 4513846--4513847.cif.	4513847.cif
178254	2016-03-18	cif/ Adding structures of 4513847 via cif-deposit CGI script.	4513847.cif