Crystallography Open Database

Information card for entry 1546934

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Structure parameters

Formula	C16 H29 N O Si
Calculated formula	C16 H29 N O Si
SMILES	[Si](C(=C1CCOCC1)C#N)(C(C)C)(C(C)C)C(C)C
Title of publication	Synthesis of azasilacyclopentenes and silanols via Huisgen cycloaddition-initiated C–H bond insertion cascades
Authors of publication	Shih, Jiun-Le; Jansone-Popova, Santa; Huynh, Christopher; May, Jeremy A.
Journal of publication	Chem. Sci.
Year of publication	2017
a	7.5883 ± 0.0002 Å
b	30.7424 ± 0.0008 Å
c	7.7047 ± 0.0002 Å
α	90°
β	107.783 ± 0.001°
γ	90°
Cell volume	1711.49 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0305
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546934.cif
200154	2017-09-05	cif/ Adding structures of 1546932, 1546933, 1546934, 1546935, 1546936, 1546937 via cif-deposit CGI script.	1546934.cif