Crystallography Open Database

Information card for entry 4114505

Preview

Coordinates	4114505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 Cl3 N2 O5
Calculated formula	C30 H28 N2 O4
SMILES	c1(c(cccc1)O)[C@H](/N=C/c1ccccc1OC)[C@@H](c1c(cccc1)O)/N=C/c1ccccc1OC
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	6.766 ± 0.0003 Å
b	10.2215 ± 0.0004 Å
c	11.6018 ± 0.0006 Å
α	108.69 ± 0.002°
β	101.93 ± 0.002°
γ	95.511 ± 0.002°
Cell volume	732.15 ± 0.06 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1139
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2136
Weighted residual factors for all reflections included in the refinement	0.2328
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4114505.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114505.cif
67833	2012-10-05	cif/ Adding structures of 4114505 via cif-deposit CGI script.	4114505.cif