Crystallography Open Database

Information card for entry 1548954

Preview

Coordinates	1548954.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3-dimethyl-2-(4-(methylsulfonyl)phenyl)non-4-yn-2-yl [1,1'-biphenyl]-4-carboxylate
Formula	C31 H34 O4 S
Calculated formula	C31 H34 O4 S
SMILES	c1ccc(cc1)c1ccc(cc1)C(=O)O[C@@](C)(C(C)(C)C#CCCCC)c1ccc(cc1)S(=O)(=O)C
Title of publication	Copper-catalyzed synthesis of allenylboronic acids. Access to sterically encumbered homopropargylic alcohols and amines by propargylboration.
Authors of publication	Zhao, Jian; Jonker, Sybrand J. T.; Meyer, Denise N.; Schulz, Göran; Tran, C. Duc; Eriksson, Lars; Szabó, Kálmán J
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	13
Pages of publication	3305 - 3312
a	21.247 ± 0.0009 Å
b	21.247 Å
c	11.2694 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	4405.8 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
228777 (current)	2019-11-17	cif/ Updating files of 1548954 Original log message: Adding full bibliography for 1548954.cif.	1548954.cif
206509	2018-02-20	cif/ Adding structures of 1548954 via cif-deposit CGI script.	1548954.cif