Crystallography Open Database

Information card for entry 7204323

7204322 << 7204323 >> 7204324

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Structure parameters

Formula	C21 H25 N3 O4 S
Calculated formula	C21 H25 N3 O4 S
SMILES	S1CC(NC1=N/N=C/c1cc(OC)c(OCC)c(OC)c1)c1ccc(OC)cc1
Title of publication	Crystallographic, NMR and ab initio calculation studies of tautomerism among substituted dihydrothiazol-2-ylhydrazones
Authors of publication	Wouters, Johan; Luque, F. Javier; Barretta, Gloria Uccello; Balzano, Federica; Pignatello, Rosario; Guccione, Salvatore
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	5
Pages of publication	1012
a	5.894 ± 0.001 Å
b	37.138 ± 0.006 Å
c	9.73 ± 0.002 Å
α	90°
β	91.827 ± 0.016°
γ	90°
Cell volume	2128.7 ± 0.7 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	0.1144
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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