Crystallography Open Database

Information card for entry 1519240

1519239 << 1519240 >> 1519241

Preview

Coordinates	1519240.cif
External links	PubChem

Structure parameters

Formula	C12 H19 N3 O4 S
Calculated formula	C12 H19 N3 O4 S
SMILES	N1(C(=O)C)CCOCC1.S(=O)(=O)(c1ccc(N)cc1)N
Title of publication	4-Amino-benzenesulfonamide 1-Morpholin-4-yl-ethanone solvate
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.; Threlfall, Terry L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	192
a	10.218 ± 0.002 Å
b	8.8345 ± 0.0018 Å
c	16.655 ± 0.003 Å
α	90°
β	99.09 ± 0.03°
γ	90°
Cell volume	1484.6 ± 0.5 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	0.054
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519240.cif
176729	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 1.	1519240.cif
135560	2015-05-05	cif/ Adding structures of 1519240 via cif-deposit CGI script.	1519240.cif