Crystallography Open Database

Information card for entry 2238845

Preview

Coordinates	2238845.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-[(<i>tert</i>-Butyldiphenylsilyloxy)methyl]pyridazin-3(2<i>H</i>)-one
Formula	C21 H24 N2 O2 Si
Calculated formula	C21 H24 N2 O2 Si
SMILES	[Si](OCc1cc(=O)[nH]nc1)(c1ccccc1)(c1ccccc1)C(C)(C)C
Title of publication	5-[(<i>tert</i>-Butyldiphenylsilyloxy)methyl]pyridazin-3(2<i>H</i>)-one
Authors of publication	Costas-Lago, María Carmen; Costas, Tamara; Vila, Noemí; Terán, Carmen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1826 - o1827
a	7.9844 ± 0.001 Å
b	14.1416 ± 0.0017 Å
c	18.553 ± 0.002 Å
α	90°
β	98.158 ± 0.002°
γ	90°
Cell volume	2073.7 ± 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	0.0958
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238845.cif
92065	2014-01-12	cif/ Adding structures of 2238845 via cif-deposit CGI script.	2238845.cif