Crystallography Open Database

Information card for entry 4104492

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Structure parameters

Formula	C21 H23 N O Si
Calculated formula	C21 H23 N O Si
SMILES	[Si](c1c(n(c2c(c1=O)cccc2)c1ccccc1)C(=C)C)(C)(C)C
Title of publication	Nickel-Catalyzed Decarboxylative Carboamination of Alkynes with Isatoic Anhydrides
Authors of publication	Yasufumi Yoshino; Takuya Kurahashi; Seijiro Matsubara
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7494 - 7495
a	10.852 ± 0.002 Å
b	9.8548 ± 0.0019 Å
c	18.477 ± 0.004 Å
α	90°
β	104.764 ± 0.003°
γ	90°
Cell volume	1910.8 ± 0.7 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 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	0.0659
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104492.cif
178790	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44.	4104492.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104492.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104492.cif
29516	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104492 via cif-deposit CGI script.	4104492.cif