Crystallography Open Database

Information card for entry 1503422

Preview

Coordinates	1503422.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(cyclohexylamino)-4-[(2,2-dimethoxy-2-phenyethyl)amino]-1H-iso chromen-1-one
Formula	C25 H30 N2 O4
Calculated formula	C25 H30 N2 O4
SMILES	N(c1oc(=O)c2ccccc2c1NCC(OC)(OC)c1ccccc1)C1CCCCC1
Title of publication	Isolation of ugi four-component condensation primary adducts: a straightforward route to isocoumarins.
Authors of publication	Faggi, Cristina; García-Valverde, María; Marcaccini, Stefano; Menchi, Gloria
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	788 - 791
a	25.455 ± 0.001 Å
b	11.706 ± 0.001 Å
c	15.9 ± 0.001 Å
α	90°
β	108.646 ± 0.003°
γ	90°
Cell volume	4489.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.111
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	0.85
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503422.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503422.cif
37293	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503422 via cif-deposit CGI script.	1503422.cif