Crystallography Open Database

Information card for entry 4036189

Preview

Coordinates	4036189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H7 B F2 N2 O2
Calculated formula	C4 H7 B F2 N2 O2
SMILES	N(C1=[O][B](F)(F)ON=C1)(C)C
Title of publication	BF3-Mediated cis-Selective Cycloaddition of O-Silyloxime with Alkenes.
Authors of publication	Morita, Nobuyoshi; Kono, Rina; Fukui, Kenji; Miyazawa, Asuka; Masu, Hyuma; Azumaya, Isao; Ban, Shintaro; Hashimoto, Yoshimitsu; Okamoto, Iwao; Tamura, Osamu
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	9
Pages of publication	4797 - 4802
a	6.7266 ± 0.0009 Å
b	13.5479 ± 0.0019 Å
c	7.8299 ± 0.0011 Å
α	90°
β	105.259 ± 0.001°
γ	90°
Cell volume	688.39 ± 0.16 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.0348
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
234364 (current)	2019-11-23	cif/ Adding structures of 4036189 via cif-deposit CGI script.	4036189.cif