Crystallography Open Database

Information card for entry 4026957

Preview

Coordinates	4026957.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2,2-trifluoro-N-(8-methoxy-5-oxo-1,2,3,5,5a,6_ -hexahydroindeno[1,2-e]indol-5a-yl)acetamide
Formula	C18 H17 F3 N2 O4
Calculated formula	C18 H17 F3 N2 O4
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	9.3989 ± 0.0008 Å
b	9.6211 ± 0.0006 Å
c	10.509 ± 0.001 Å
α	105.856 ± 0.007°
β	101.153 ± 0.008°
γ	102.494 ± 0.006°
Cell volume	859.63 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	0.877
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.	4026957.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4026957.cif
81022	2013-04-13	cif/ Adding structures of 4026957 via cif-deposit CGI script.	4026957.cif