Crystallography Open Database

Information card for entry 4026956

Preview

Coordinates	4026956.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl 5-methoxy-1-oxo-2-(2,2,2-trifluoroacetamido)-2,3-dihydro -1H-indene-2-carboxylate
Formula	C15 H14 F3 N O5
Calculated formula	C15 H14 F3 N O5
Title of publication	Toward a Stable α-Cycloalkyl Amino Acid with a Photoswitchable Cationic Side Chain
Authors of publication	Riccardo Rossi Paccani; Donato Donati; Stefania Fusi; Loredana Latterini; Grazia Farina; Vinicio Zanirato; Massimo Olivucci
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1738 - 1748
a	18.214 ± 0.008 Å
b	9.281 ± 0.005 Å
c	9.715 ± 0.005 Å
α	90°
β	104.9 ± 0.03°
γ	90°
Cell volume	1587 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0926
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1537
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026956.cif
81021	2013-04-13	cif/ Adding structures of 4026956 via cif-deposit CGI script.	4026956.cif