Crystallography Open Database

Information card for entry 1543340

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Structure parameters

Formula	C28 H30 Cl N O Si
Calculated formula	C28 H30 Cl N O Si
SMILES	Clc1cc(c2c(O[Si](C)(C)C(C)(C)C)c3c(cccc3)c(N)c2c2ccccc2)ccc1
Title of publication	Nickel-catalyzed cyclization of alkyne-nitriles with organoboronic acids involving anti-carbometalation of alkynes
Authors of publication	Zhang, Xingjie; Xie, Xin; Liu, Yuanhong
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5815
a	20.437 ± 0.009 Å
b	16.874 ± 0.008 Å
c	7.416 ± 0.004 Å
α	90°
β	96.712 ± 0.008°
γ	90°
Cell volume	2540 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1712
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.2462
Weighted residual factors for all reflections included in the refinement	0.276
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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.	1543340.cif
186342	2016-09-10	cif/ Updating files of 1543340, 1543341 Original log message: Adding full bibliography for 1543340--1543341.cif.	1543340.cif
183034	2016-05-20	cif/ Adding structures of 1543340, 1543341 via cif-deposit CGI script.	1543340.cif