Crystallography Open Database

Information card for entry 7153148

Preview

Coordinates	7153148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 F3 O3
Calculated formula	C10 H9 F3 O3
SMILES	C1(=O)O[C@]([C@H]2[C@H]3C=C[C@@H]([C@@H]12)C3)(O)C(F)(F)F.C1(=O)O[C@@]([C@@H]2[C@@H]3C=C[C@H]([C@H]12)C3)(O)C(F)(F)F
Title of publication	A synthesis of γ-trifluoromethyl α,β-unsaturated γ-butyrolactones using CF(3)SiMe(3) as a trifluoromethylating agent.
Authors of publication	Masusai, Chonticha; Soorukram, Darunee; Kuhakarn, Chutima; Tuchinda, Patoomratana; Pakawatchai, Chaveng; Saithong, Saowanit; Reutrakul, Vichai; Pohmakotr, Manat
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	38
Pages of publication	6650 - 6658
a	17.239 ± 0.011 Å
b	12.975 ± 0.008 Å
c	12.221 ± 0.007 Å
α	90°
β	134.379 ± 0.01°
γ	90°
Cell volume	1954 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1909
Residual factor for significantly intense reflections	0.1265
Weighted residual factors for significantly intense reflections	0.2795
Weighted residual factors for all reflections included in the refinement	0.2964
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7153148.cif
90703	2013-11-18	cif/ Adding structures of 7153147, 7153148 via cif-deposit CGI script.	7153148.cif