Crystallography Open Database

Information card for entry 4511349

Preview

Coordinates	4511349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N2 O9
Calculated formula	C28 H28 N2 O9
SMILES	O=C(Nc1cc(cc(NC(=O)c2cccc(c2OC)C(=O)OC)c1OC)C)c1cccc(c1OC)C(=O)OC
Title of publication	F···H−N and MeO···H−N Hydrogen-Bonding in the Solid States of Aromatic Amides and Hydrazides: A Comparison Study
Authors of publication	Zhu, Yuan-Yuan; Wu, Jing; Li, Chuang; Zhu, Jiang; Hou, Jun-Li; Li, Chang-Zhi; Jiang, Xi-Kui; Li, Zhan-Ting
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	8
Pages of publication	1490
a	18.5875 ± 0.0018 Å
b	7.3555 ± 0.0007 Å
c	20.905 ± 0.002 Å
α	90°
β	114.532 ± 0.002°
γ	90°
Cell volume	2600.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511349.cif
116938	2014-06-14	cif/ Adding structures of 4511349 via cif-deposit CGI script.	4511349.cif