Crystallography Open Database

Information card for entry 1518585

Preview

Coordinates	1518585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 Au Br Cl3 N O2 P
Calculated formula	C33 H35 Au Br Cl3 N O2 P
SMILES	[Au](Cl)[P](c1c(c(Br)cc(c1OC)c1ccccc1)C(=O)N(C(C)C)C(C)C)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Regioselective derivatizations of a tribrominated atropisomeric benzamide scaffold.
Authors of publication	Barrett, Kimberly T.; Miller, Scott J.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	580 - 583
a	9.848 ± 0.0004 Å
b	24.3169 ± 0.0011 Å
c	15.0477 ± 0.001 Å
α	90°
β	104.667 ± 0.007°
γ	90°
Cell volume	3486.1 ± 0.3 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.241
Diffraction radiation wavelength	0.71075 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.	1518585.cif
132990	2015-03-04	cif/ Updating files of 1518584, 1518585 Original log message: Adding full bibliography for 1518584--1518585.cif.	1518585.cif
129964	2015-01-17	cif/ Adding structures of 1518585 via cif-deposit CGI script.	1518585.cif