Crystallography Open Database

Information card for entry 4087962

Preview

Coordinates	4087962.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10a in manuscript
Formula	C28 H17 B F15 N O2
Calculated formula	C28 H17 B F15 N O2
SMILES	[N+](=C1OC(=C\B(c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)\CO1)(C(C)C)C(C)C
Title of publication	Pathways to Functionalized Heterocycles: Propargyl Rearrangement using B(C6F5)3
Authors of publication	Wilkins, Lewis C.; Wieneke, Philipp; Newman, Paul D.; Kariuki, Benson M.; Rominger, Frank; Hashmi, A. Stephen K.; Hansmann, Max M.; Melen, Rebecca L.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	21
Pages of publication	5298
a	8.3006 ± 0.0006 Å
b	12.1237 ± 0.0008 Å
c	14.8933 ± 0.001 Å
α	99.1451 ± 0.0017°
β	98.9427 ± 0.0016°
γ	107.239 ± 0.0016°
Cell volume	1380.26 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
237158 (current)	2019-11-24	cif/ Adding structures of 4087956, 4087957, 4087958, 4087959, 4087960, 4087961, 4087962, 4087963, 4087964, 4087965, 4087966, 4087967 via cif-deposit CGI script.	4087962.cif