Crystallography Open Database

Information card for entry 1518584

Preview

Coordinates	1518584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 Br N O2 P
Calculated formula	C32 H33 Br N O2 P
SMILES	Brc1cc(c(c(P(c2ccccc2)c2ccccc2)c1C(=O)N(C(C)C)C(C)C)OC)c1ccccc1
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	8.4438 ± 0.0002 Å
b	10.9189 ± 0.0003 Å
c	32.745 ± 0.002 Å
α	90°
β	95.201 ± 0.007°
γ	90°
Cell volume	3006.6 ± 0.2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
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	0.0821
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1518584.cif
132990	2015-03-04	cif/ Updating files of 1518584, 1518585 Original log message: Adding full bibliography for 1518584--1518585.cif.	1518584.cif
129963	2015-01-17	cif/ Adding structures of 1518584 via cif-deposit CGI script.	1518584.cif