Crystallography Open Database

Information card for entry 7228456

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Structure parameters

Formula	C26 H43 B3 O6
Calculated formula	C26 H43 B3 O6
SMILES	O1B(OC(C)(C1(C)C)C)C(C(B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C)c1ccccc1
Title of publication	Base-Controlled Highly Selective Synthesis of Alkyl 1,2-Bis(boronates) or 1,1,2-Tris(boronates) from Terminal Alkynes
Authors of publication	Gao, Guoliang; Yan, Jianxiang; Yang, Kai; Chen, Fen er; Song, Qiuling
Journal of publication	Green Chem.
Year of publication	2017
a	10.7089 ± 0.0007 Å
b	11.6927 ± 0.0009 Å
c	13.5483 ± 0.0011 Å
α	114.506 ± 0.008°
β	99.354 ± 0.006°
γ	104.113 ± 0.006°
Cell volume	1428.7 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1945
Weighted residual factors for all reflections included in the refinement	0.2191
Goodness-of-fit parameter for all reflections included in the refinement	1.0465
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228456.cif
197760	2017-06-13	cif/ Adding structures of 7228456 via cif-deposit CGI script.	7228456.cif