Crystallography Open Database

Information card for entry 1507028

Preview

Coordinates	1507028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F3 N O
Calculated formula	C17 H12 F3 N O
SMILES	C1(=O)C(=C\c2ccc(cc2)C(F)(F)F)/c2c(cccc2)N1C
Title of publication	One-pot homolytic aromatic substitutions/HWE olefinations under microwave conditions for the formation of a small oxindole library.
Authors of publication	Teichert, Antje; Jantos, Katja; Harms, Klaus; Studer, Armido
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	20
Pages of publication	3477 - 3480
a	14.1031 ± 0.0014 Å
b	14.1003 ± 0.0011 Å
c	7.1912 ± 0.0007 Å
α	90°
β	104.698 ± 0.008°
γ	90°
Cell volume	1383.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507028.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507028.cif
51622	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507028 via cif-deposit CGI script.	1507028.cif