Crystallography Open Database

Information card for entry 1519247

1519246 << 1519247 >> 1519248

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Coordinates	1519247.cif
External links	PubChem

Structure parameters

Formula	C15 H19 N3 O3 S
Calculated formula	C15 H19 N3 O3 S
SMILES	C1CCCO1.S(=O)(=O)(N=c1[nH]cccc1)c1ccc(N)cc1
Title of publication	4-Amino-N-(1H-pyridin-2-ylidene)-benzenesulfonamide and tetrahydro-furan solvate
Authors of publication	Threlfall, Terry L.; Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	183
a	10.97 ± 0.002 Å
b	12.766 ± 0.003 Å
c	11.5 ± 0.002 Å
α	90°
β	107.27 ± 0.03°
γ	90°
Cell volume	1537.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.056
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1519247.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.	1519247.cif
135588	2015-05-06	cif/ Adding structures of 1519247 via cif-deposit CGI script.	1519247.cif