Crystallography Open Database

Information card for entry 1547094

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Structure parameters

Formula	C36 H48 B N O5 Si
Calculated formula	C36 H48 B N O5 Si
SMILES	[Si](Oc1c2c(cccc2)c(NC(=O)OCc2ccccc2)c(c1B1OC(C)(C)C(O1)(C)C)C1=CCCCC1)(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	7.2437 ± 0.0012 Å
b	15.956 ± 0.003 Å
c	15.979 ± 0.003 Å
α	93.5 ± 0.004°
β	95.99 ± 0.004°
γ	100.034 ± 0.004°
Cell volume	1802.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1802
Residual factor for significantly intense reflections	0.1021
Weighted residual factors for significantly intense reflections	0.2993
Weighted residual factors for all reflections included in the refinement	0.3626
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1547094.cif
200612	2017-09-12	cif/ Adding structures of 1547094 via cif-deposit CGI script.	1547094.cif