Crystallography Open Database

Information card for entry 7151745

Preview

Coordinates	7151745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N3 O9 S
Calculated formula	C11 H13 N3 O9 S
SMILES	C(=O)(CC[S+](C)C)[O-].Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Structure and unimolecular chemistry of protonated sulfur betaines, (CH3)2S(+)(CH2)(n)CO2H (n = 1 and 2).
Authors of publication	Yoo, Ellie Jung-Hwa; Feketeová, Linda; Khairallah, George N.; White, Jonathan M.; O'Hair, Richard A J
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	8
Pages of publication	2751 - 2759
a	7.3627 ± 0.0009 Å
b	9.589 ± 0.0009 Å
c	11.7822 ± 0.0019 Å
α	69.895 ± 0.012°
β	73.702 ± 0.012°
γ	79.988 ± 0.009°
Cell volume	746.99 ± 0.18 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 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	0.1143
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	0.777
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
180303 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17.	7151745.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151745.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151745.cif
21251	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151744, 7151745 via cif-deposit CGI script.	7151745.cif