Crystallography Open Database

Information card for entry 4030956

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Structure parameters

Formula	C19 H20 N2 O4 Si
Calculated formula	C19 H20 N2 O4 Si
SMILES	[Si](/C=C1/N(Cc2occc2)C=C(C1=O)c1ccc(N(=O)=O)cc1)(C)(C)C
Title of publication	Regioselective Transition-Metal-Free Synthesis of 2-(Trimethylsilylmethylene)pyrrol-3-ones by Thermal Cyclization of Acetylenic Enamines.
Authors of publication	Golubev, Pavel R.; Pankova, Alena S.; Kuznetsov, Mikhail A.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	9
Pages of publication	4545 - 4552
a	10.7185 ± 0.001 Å
b	16.4457 ± 0.0017 Å
c	21.179 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3733.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030956.cif
138282	2015-06-05	cif/ Updating files of 4030954, 4030955, 4030956 Original log message: Adding full bibliography for 4030954--4030956.cif.	4030956.cif
136308	2015-05-13	cif/ Adding structures of 4030956 via cif-deposit CGI script.	4030956.cif