Crystallography Open Database

Information card for entry 7112524

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Structure parameters

Formula	C14 H17 N O6 S
Calculated formula	C14 H17 N O6 S
SMILES	S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccc(/C=C/C(=O)O)cc1
Title of publication	Valine sulfonamidecinnamic acid asymmetric crystal reactions.
Authors of publication	Wheeler, Kraig A.; Malehorn, Steven H.; Egan, Annie E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	4
Pages of publication	519 - 521
a	7.2401 ± 0.0001 Å
b	7.2996 ± 0.0001 Å
c	15.8742 ± 0.0003 Å
α	88.734 ± 0.001°
β	87.853 ± 0.001°
γ	64.951 ± 0.001°
Cell volume	759.49 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0509
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112524.cif
180239	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112524.cif
110800	2014-04-20	cif/ Adding structures of 7112524, 7112525, 7112526, 7112527 via cif-deposit CGI script.	7112524.cif