Crystallography Open Database

Information card for entry 4030739

Preview

Coordinates	4030739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 B N O
Calculated formula	C28 H28 B N O
SMILES	N1(B(c2c(C=C1C(C)(C)C)cc(cc2)C)C#Cc1ccc(OC)cc1)c1ccccc1
Title of publication	Synthesis of 1,2-Borazaronaphthalenes from Imines by Base-Promoted Borylation of C-H bond.
Authors of publication	Liu, Xinwang; Wu, Pengbo; Li, Jianfeng; Cui, Chunming
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	8
Pages of publication	3737 - 3744
a	10.199 ± 0.002 Å
b	10.769 ± 0.002 Å
c	12.368 ± 0.003 Å
α	98.32 ± 0.03°
β	106.48 ± 0.03°
γ	111.72 ± 0.03°
Cell volume	1161.6 ± 0.6 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1558
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030739.cif
138279	2015-06-05	cif/ Updating files of 4030737, 4030738, 4030739 Original log message: Adding full bibliography for 4030737--4030739.cif.	4030739.cif
132557	2015-02-28	cif/ Adding structures of 4030737, 4030738, 4030739 via cif-deposit CGI script.	4030739.cif