Crystallography Open Database

Information card for entry 1551595

Preview

Coordinates	1551595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 B N O5 S
Calculated formula	C11 H14 B N O5 S
SMILES	S(=O)(=O)([O-])C.OB(O)c1c[n+](c2c(c1)cccc2)C
Title of publication	Crystal Structure of a Methanesulfonate Salt of 3-(<i>N</i>-Methyl)quinolinium Boronic Acid
Authors of publication	TAKEYAMA, Tomoyuki; NAKAJIMA, Yuki; KATAGIRI, Kosuke; IWATSUKI, Satoshi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	9
a	8.57927 ± 0.00017 Å
b	6.99494 ± 0.00016 Å
c	21.076 ± 0.0004 Å
α	90°
β	99.4787 ± 0.0019°
γ	90°
Cell volume	1247.53 ± 0.05 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0355
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216205 (current)	2019-06-20	cif/ Adding structures of 1551595 via cif-deposit CGI script.	1551595.cif