Crystallography Open Database

Information card for entry 4514879

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Structure parameters

Formula	C32 H33 N O Si
Calculated formula	C32 H33 N O Si
SMILES	[Si](C#Cc1cc2c3c4c(cc2)cccc4ccc3c1n1c(C=O)ccc1)(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	7.3547 ± 0.0003 Å
b	43.2835 ± 0.0016 Å
c	8.7345 ± 0.0004 Å
α	90°
β	93.821 ± 0.004°
γ	90°
Cell volume	2774.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1021
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2395
Weighted residual factors for all reflections included in the refinement	0.2692
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514879.cif
220037	2019-10-28	cif/ Adding structures of 4514879 via cif-deposit CGI script.	4514879.cif