Crystallography Open Database

Information card for entry 2238896

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Structure parameters

Chemical name	4-[(<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](OCc1c(=O)[nH]ncc1)(c1ccccc1)(c1ccccc1)C(C)(C)C
Title of publication	4-[(<i>tert</i>-Butyldiphenylsilyloxy)methyl]pyridazin-3(2<i>H</i>)-one
Authors of publication	Costas-Lago, María Carmen; Costas, Tamara; Vila, Noemí; Besada, Pedro
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1859 - o1860
a	10.774 ± 0.004 Å
b	7.988 ± 0.003 Å
c	24.681 ± 0.01 Å
α	90°
β	100.207 ± 0.007°
γ	90°
Cell volume	2090.5 ± 1.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238896.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2238896.cif
92273	2014-01-12	cif/ Adding structures of 2238896 via cif-deposit CGI script.	2238896.cif