Crystallography Open Database

Information card for entry 1546409

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Structure parameters

Formula	C32 H40 B N O3 Si
Calculated formula	C32 H40 B N O3 Si
SMILES	[Si](Oc1c(c(c(N)c2c1cccc2)c1cccc2ccccc12)B1OC(C(O1)(C)C)(C)C)(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	20.188 ± 0.003 Å
b	10.6143 ± 0.0018 Å
c	13.479 ± 0.002 Å
α	90°
β	91.456 ± 0.004°
γ	90°
Cell volume	2887.4 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 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	0.168
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2578
Weighted residual factors for all reflections included in the refinement	0.3189
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1546409.cif
200739	2017-09-12	cif/ Updating files of 1546408, 1546409 Original log message: Adding full bibliography for 1546408--1546409.cif.	1546409.cif
198179	2017-06-28	cif/ Adding structures of 1546409 via cif-deposit CGI script.	1546409.cif