Crystallography Open Database

Information card for entry 4514083

Preview

Coordinates	4514083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N O3
Calculated formula	C28 H29 N O3
SMILES	o1c(=O)c(nc2c1cc(Oc1ccc(cc1)C(C)(C)C)c(c2)C(C)(C)C)c1ccccc1
Title of publication	A Bioinspired Catalytic Aerobic Functionalization of Phenols: Regioselective Construction of Aromatic C‒N and C‒O Bonds
Authors of publication	Esguerra, Kenneth Virgel N.; Lumb, Jean-Philip
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	5
Pages of publication	3477
a	6.3295 ± 0.001 Å
b	12.336 ± 0.002 Å
c	14.619 ± 0.002 Å
α	90.792 ± 0.01°
β	95.813 ± 0.009°
γ	96.114 ± 0.01°
Cell volume	1128.8 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1209
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.188
Weighted residual factors for all reflections included in the refinement	0.219
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197387 (current)	2017-06-05	cif/ Updating files of 4514083, 4514084, 4514085 Original log message: Adding full bibliography for 4514083--4514085.cif.	4514083.cif
195463	2017-04-18	cif/ Adding structures of 4514083 via cif-deposit CGI script.	4514083.cif