Crystallography Open Database

Information card for entry 4514878

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Structure parameters

Formula	C30 H32 O S Si
Calculated formula	C30 H32 O S Si
SMILES	s1c2ccccc2c(c1C=O)c1c(ccc2c1cccc2)C#C[Si](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	10.8692 ± 0.0003 Å
b	13.9222 ± 0.0004 Å
c	17.5154 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2650.49 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
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.	4514878.cif
220036	2019-10-28	cif/ Adding structures of 4514878 via cif-deposit CGI script.	4514878.cif