Crystallography Open Database

Information card for entry 1507507

Preview

Coordinates	1507507.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-4'-phenyl-3,3,3',3'-tetrakis(trifluoromethyl)-3H- spiro[[2,1]benzoxaselenole-1λ4,1'-[1,2]-selenazetidine]
Formula	C25 H15 F12 N O Se
Calculated formula	C25 H15 F12 N O Se
SMILES	[Se]12(OC(c3c2cccc3)(C(F)(F)F)C(F)(F)F)N(C(C1c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
Title of publication	Synthesis, Crystal Structure, and Thermolysis of the First Tetracoordinate 1λ4,2-Selenazetidines: Aziridine Formation Reaction from a Four-Membered Heterocycle Bearing Highly Coordinate Selenium
Authors of publication	Kano, Naokazu; Daicho, Yuya; Nakanishi, Nobuhito; Kawashima, Takayuki
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	5
Pages of publication	691
a	9.701 ± 0.0002 Å
b	15.335 ± 0.0005 Å
c	16.841 ± 0.0005 Å
α	90°
β	101.446 ± 0.002°
γ	90°
Cell volume	2455.52 ± 0.12 Å³
Cell temperature	150.2 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 significantly intense reflections	0.0392
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	2.154
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507507.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507507.cif
54214	2012-04-24	cif/ Adding structures of 1507507 via cif-deposit CGI script.	1507507.cif