Crystallography Open Database

Information card for entry 1504239

Preview

Coordinates	1504239.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl 1-hydroxy-4-(methylamino)-2-naphthoate
Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
SMILES	c1(O)c(C(=O)OC)cc(NC)c2ccccc12
Title of publication	Electroreductive coupling of phthalimides with alpha,beta-unsaturated esters: unusual rearrangement of resulting silyl ketene acetals.
Authors of publication	Kise, Naoki; Isemoto, Shinsaku; Sakurai, Toshihiko
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4902 - 4905
a	7.578 ± 0.004 Å
b	17.794 ± 0.01 Å
c	8.169 ± 0.005 Å
α	90°
β	87.67 ± 0.04°
γ	90°
Cell volume	1100.6 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	1504239.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504239.cif
39531	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504239 via cif-deposit CGI script.	1504239.cif