Crystallography Open Database

Information card for entry 7117970

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Structure parameters

Formula	C18 H27 B O2
Calculated formula	C18 H27 B O2
SMILES	O1B(/C(c2ccccc2)=C/C(C)(C)C)OC(C1(C)C)(C)C
Title of publication	Correction: Highly regio- and stereoselective synthesis of alkenylboronic esters by copper-catalyzed boron additions to disubstituted alkynes
Authors of publication	Hye Ryung Kim; Jaesook Yun
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15600
a	12.301 ± 0.0016 Å
b	6.124 ± 0.0008 Å
c	24.187 ± 0.003 Å
α	90°
β	94.165 ± 0.007°
γ	90°
Cell volume	1817.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0853
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117970.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117970.cif
169193	2015-10-20	cif/ Adding structures of 7117970 via cif-deposit CGI script.	7117970.cif