Crystallography Open Database

Information card for entry 8102592

Preview

Coordinates	8102592.cif

Structure parameters

Chemical name	N-benzyl-N-(1-(5-bromofuran-2-yl)-2-(tert- butylamino)-2-oxoethyl)-3-phenylpropiolamide
Formula	C26 H25 Br N2 O3
Calculated formula	C26 H25 Br N2 O3
Title of publication	Crystal structure of N-benzyl-N-(1-(5-bromofuran-2-yl)-2-(tert-butylamino)-2-oxoethyl)-3-phenylpropiolamide, C26H25BrN2O3
Authors of publication	Frank Rominger; Morteza Bararjanian; Saeed Balalaie
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	1
Pages of publication	83
a	24.29 ± 0.003 Å
b	7.4803 ± 0.0011 Å
c	13.3853 ± 0.0019 Å
α	90°
β	105.54 ± 0.003°
γ	90°
Cell volume	2343.2 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0788
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1255
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (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 8.	8102592.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102592.cif
13331	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102592 via cif-deposit CGI script.	8102592.cif