Crystallography Open Database

Information card for entry 7218300

Preview

Coordinates	7218300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N5 O6
Calculated formula	C28 H33 N5 O6
SMILES	c1ccc(nc1COc1cccc(c1N(=O)=O)OCc1cccc(n1)NC(=O)C(C)(C)C)NC(=O)C(C)(C)C
Title of publication	Steric inhibition of Hydrogen bonding in molecular recognition of dicarboxylic acids: Macrocyclic Ditopic receptors containing nitro group designed to behave like monotopic receptors
Authors of publication	Goswami, Shyamaprosad; Chakrabarty, Rinku; Dey, Swapan; Fun, Hoong- Kun
Journal of publication	RSC Adv.
Year of publication	2014
a	21.4456 ± 0.0004 Å
b	11.4678 ± 0.0002 Å
c	11.4003 ± 0.0003 Å
α	90°
β	107.91 ± 0.001°
γ	90°
Cell volume	2667.85 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180514 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218300.cif
124396	2014-09-30	cif/ Adding structures of 7218300 via cif-deposit CGI script.	7218300.cif