Crystallography Open Database

Information card for entry 1571106

Preview

Coordinates	1571106.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3.3]heptan-1-one
Formula	C19 H25 B O3
Calculated formula	C19 H25 B O3
SMILES	O=C1CC(C21CCC2)(c1ccccc1)B1OC(C(O1)(C)C)(C)C
Title of publication	Borylated cyclobutanes <i>via</i> thermal [2 + 2]-cycloaddition.
Authors of publication	Prysiazhniuk, Kateryna; Polishchuk, Oleksandr; Shulha, Stanislav; Gudzikevych, Kyrylo; Datsenko, Oleksandr P.; Kubyshkin, Vladimir; Mykhailiuk, Pavel K.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	9
Pages of publication	3249 - 3254
a	6.9091 ± 0.0009 Å
b	16.369 ± 0.002 Å
c	15.729 ± 0.002 Å
α	90°
β	92.089 ± 0.01°
γ	90°
Cell volume	1777.7 ± 0.4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1627
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
290048 (current)	2024-03-04	cif/ Adding structures of 1571100, 1571101, 1571102, 1571103, 1571104, 1571105, 1571106 via cif-deposit CGI script.	1571106.cif