Crystallography Open Database

Information card for entry 1546935

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Structure parameters

Formula	C17 H29 N O3 Si
Calculated formula	C17 H29 N O3 Si
SMILES	[Si](C1=CC[C@@]23OC(=O)N[C@@]12OCC3)(C(C)C)(C(C)C)C(C)C.[Si](C1=CC[C@]23OC(=O)N[C@]12OCC3)(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	8.9713 ± 0.0003 Å
b	12.6161 ± 0.0003 Å
c	31.4987 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3565.11 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	1546935.cif
200154	2017-09-05	cif/ Adding structures of 1546932, 1546933, 1546934, 1546935, 1546936, 1546937 via cif-deposit CGI script.	1546935.cif