Crystallography Open Database

Information card for entry 4026826

Preview

Coordinates	4026826.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 51, Tricycle bis-p-bromophenylamide
Formula	C35 H33 Br2 N3 O4
Calculated formula	C35 H31 Br2 N3 O4
Title of publication	Carbon-Carbon Bond-Forming Reactions of α-Thioaryl Carbonyl Compounds for the Synthesis of Complex Heterocyclic Molecules
Authors of publication	James E. Biggs-Houck; Rebecca L. Davis; Jingqiang Wei; Brandon Q. Mercado; Marilyn M. Olmstead; Dean J. Tantillo; Jared T. Shaw
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	160 - 172
a	14.634 ± 0.0004 Å
b	16.3527 ± 0.0004 Å
c	13.0268 ± 0.0003 Å
α	90°
β	92.626 ± 0.002°
γ	90°
Cell volume	3114.11 ± 0.13 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0574
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178447 (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 4/02/68.	4026826.cif
80880	2013-04-11	cif/ Adding structures of 4026826 via cif-deposit CGI script.	4026826.cif