Crystallography Open Database

Information card for entry 4030737

Preview

Coordinates	4030737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 B Br N
Calculated formula	C24 H31 B Br N
SMILES	B1(c2ccccc2C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)Br
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	34.465 ± 0.005 Å
b	16.955 ± 0.002 Å
c	15.653 ± 0.002 Å
α	90°
β	103.019 ± 0.002°
γ	90°
Cell volume	8912 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
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	0.0721
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4030737.cif
138279	2015-06-05	cif/ Updating files of 4030737, 4030738, 4030739 Original log message: Adding full bibliography for 4030737--4030739.cif.	4030737.cif
132557	2015-02-28	cif/ Adding structures of 4030737, 4030738, 4030739 via cif-deposit CGI script.	4030737.cif