Crystallography Open Database

Information card for entry 4114504

Preview

Coordinates	4114504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 N2 O4
Calculated formula	C30 H28 N2 O4
SMILES	c1(ccccc1/C=N/[C@@H](c1ccccc1OC)[C@@H](c1ccccc1OC)/N=C/c1c(cccc1)O)O
Title of publication	Controlling Diaza-Cope Rearrangement Reactions with Resonance-Assisted Hydrogen Bonds
Authors of publication	Jik Chin; Fabrizio Mancin; Nirusha Thavarajah; Donghyung Lee; Alan Lough; Doo Soo Chung
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15276 - 15277
a	12.573 ± 0.0006 Å
b	6.674 ± 0.0003 Å
c	14.677 ± 0.001 Å
α	90°
β	101.278 ± 0.0018°
γ	90°
Cell volume	1207.8 ± 0.11 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0616
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178916 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45.	4114504.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114504.cif
67832	2012-10-05	cif/ Adding structures of 4114504 via cif-deposit CGI script.	4114504.cif