Crystallography Open Database

Information card for entry 4514877

Preview

Coordinates	4514877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 O2 Si
Calculated formula	C27 H31 O2 Si
SMILES	[Si](C#Cc1oc2c(c1c1c(cccc1C)C=O)cccc2)(C(C)C)(C(C)C)C(C)C
Title of publication	Enantioselective Synthesis of Atropisomers Featuring Pentatomic Heteroaromatics by Pd-Catalyzed C‒H Alkynylation
Authors of publication	Zhang, Shuo; Yao, Qi-Jun; Liao, Gang; Li, Xin; Li, Han; Chen, Hao-Ming; Hong, Xin; Shi, Bing-Feng
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	3
Pages of publication	1956
a	27.6888 ± 0.0008 Å
b	8.415 ± 0.0003 Å
c	21.6977 ± 0.0007 Å
α	90°
β	90.427 ± 0.003°
γ	90°
Cell volume	5055.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1942
Weighted residual factors for all reflections included in the refinement	0.2152
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
220035 (current)	2019-10-28	cif/ Adding structures of 4514877 via cif-deposit CGI script.	4514877.cif