Crystallography Open Database

Information card for entry 1556400

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Structure parameters

Formula	C10 H18 O2 Si
Calculated formula	C10 H18 O2 Si
SMILES	C[Si](C#C[C@@H](C)[C@@H](C)C(=O)O)(C)C.C[Si](C#C[C@H](C)[C@H](C)C(=O)O)(C)C
Title of publication	Highly selective 4-alkynoic acids synthesis via iron-mediated complete inversion of stereogenic carbon centers
Authors of publication	Zhang, Xiaobing; Qiu, Youai; Fu, Chunling; Ma, Shengming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	3
Pages of publication	247
a	6.427 ± 0.0007 Å
b	24.105 ± 0.002 Å
c	8.3807 ± 0.0008 Å
α	90°
β	98.77 ± 0.008°
γ	90°
Cell volume	1283.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1246
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2706
Weighted residual factors for all reflections included in the refinement	0.2869
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	1556400.cif
244435	2019-11-28	cif/ Adding structures of 1556400 via cif-deposit CGI script.	1556400.cif