Crystallography Open Database

Information card for entry 4115620

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Structure parameters

Formula	C21 H19 F3
Calculated formula	C21 H19 F3
SMILES	FC(/C(=C(\c1ccccc1)CCCC)C#Cc1ccccc1)(F)F
Title of publication	New, General, and Stereoselective Synthesis of CF3-Containing Tri- and Tetrasubstituted Oxiranes and Tetrasubstituted Alkenes
Authors of publication	Masaki Shimizu; Takuya Fujimoto; Hiroshi Minezaki; Takeshi Hata; Tamejiro Hiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6947 - 6948
a	5.9675 ± 0.0005 Å
b	17.107 ± 0.0013 Å
c	9.1531 ± 0.0007 Å
α	90°
β	104.289 ± 0.002°
γ	90°
Cell volume	905.5 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4115620.cif
178927	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115620.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115620.cif
69222	2012-12-04	cif/ Adding structures of 4115620 via cif-deposit CGI script.	4115620.cif