Crystallography Open Database

Information card for entry 1546408

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Structure parameters

Formula	C22 H27 N O Si
Calculated formula	C22 H27 N O Si
SMILES	[Si](O/C(=C\Cc1ccccc1)c1c(cccc1)C#N)(C)(C)C(C)(C)C
Title of publication	Copper-Catalyzed Borylative Cyclization of in Situ Generated o-Allenylaryl Nitriles with Bis(pinacolato)diboron.
Authors of publication	Xiong, Meijun; Xie, Xin; Liu, Yuanhong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3398 - 3401
a	8.174 ± 0.0012 Å
b	13.0525 ± 0.0018 Å
c	19.466 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2076.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.06
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546408.cif
200739	2017-09-12	cif/ Updating files of 1546408, 1546409 Original log message: Adding full bibliography for 1546408--1546409.cif.	1546408.cif
198178	2017-06-28	cif/ Adding structures of 1546408 via cif-deposit CGI script.	1546408.cif