Crystallography Open Database

Information card for entry 1554856

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Structure parameters

Formula	C20 H26 N2 O8 Si
Calculated formula	C20 H26 N2 O8 Si
SMILES	c1c(C(=O)O[C@@H]2CCC(=O)O[C@H]2/C=C/[Si](CC)(CC)CC)cc(N(=O)=O)cc1N(=O)=O.c1c(C(=O)O[C@H]2CCC(=O)O[C@@H]2/C=C/[Si](CC)(CC)CC)cc(N(=O)=O)cc1N(=O)=O
Title of publication	Synthesis of functionalized γ-lactone via Sakurai exo-cyclization/rearrangement of 3,3-bis(silyl) enol ester with a tethered acetal.
Authors of publication	Yin, Zhiping; Liu, Zengjin; Huang, Zhenggang; Chu, Yang; Chu, Zhiwen; Hu, Jia; Gao, Lu; Song, Zhenlei
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1553 - 1556
a	18.687 ± 0.007 Å
b	6.709 ± 0.002 Å
c	37.603 ± 0.013 Å
α	90°
β	90.534 ± 0.004°
γ	90°
Cell volume	4714 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1503
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2045
Weighted residual factors for all reflections included in the refinement	0.2506
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554856.cif
238153	2019-11-24	cif/ Adding structures of 1554856 via cif-deposit CGI script.	1554856.cif