Crystallography Open Database

Information card for entry 4026460

Preview

Coordinates	4026460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 N O5
Calculated formula	C28 H20 N O5
SMILES	Oc1c(cc(cc1)C)c1c([O-])c(cc(c1)C(=O)OC)c1c(O)ccc(c1)C.[NH+](CC)(CC)CC
Title of publication	Elongation of Phenoxide C-O Bonds Due to Formation of Multifold Hydrogen Bonds: Statistical, Experimental, and Theoretical Studies
Authors of publication	Naoto Hayashi; Kazuhito Sato; Yuka Sato; Masayuki Iwagami; Naoki Nishimura; Junro Yoshino; Hiroyuki Higuchi; Tohru Sato
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	5747 - 5758
a	13.307 ± 0.007 Å
b	14.665 ± 0.009 Å
c	7.756 ± 0.003 Å
α	101.96 ± 0.05°
β	104.7 ± 0.04°
γ	64.61 ± 0.04°
Cell volume	1314.2 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.1435
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.194
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178443 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/64.	4026460.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026460.cif
38816	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026460 via cif-deposit CGI script.	4026460.cif