Crystallography Open Database

Information card for entry 8102307

Preview

Coordinates	8102307.cif
External links	ChemSpider

Structure parameters

Chemical name	2-(2-hydroxybenzylammonio)-ethanesulfonate, C9 H13 N O4 S
Formula	C9 H13 N O4 S
Calculated formula	C9 H13 N O4 S
SMILES	S(=O)(=O)(CC[NH2+]Cc1c(O)cccc1)[O-]
Title of publication	Crystal structure of 2-(2-hydroxybenzylammonio)ethanesulfonate, C9H13NO4S
Authors of publication	Mao-Lian Li; Jia-Ming Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	3
Pages of publication	291
a	10.76 ± 0.002 Å
b	8.97 ± 0.0018 Å
c	11.06 ± 0.002 Å
α	90°
β	103.24 ± 0.03°
γ	90°
Cell volume	1039.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0425
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102307.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102307.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102307.cif
13046	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102307 via cif-deposit CGI script.	8102307.cif