Crystallography Open Database

Information card for entry 1501898

Preview

Coordinates	1501898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Cl N2 O
Calculated formula	C18 H19 Cl N2 O
SMILES	C(=C\C)(/c1ccc(cc1)Cl)N(C(=O)N(c1ccccc1)C)C
Title of publication	Geometry-selective synthesis of E or Z N-vinyl ureas (N-carbamoyl enamines).
Authors of publication	Lefranc, Julien; Tetlow, Daniel J.; Donnard, Morgan; Minassi, Alberto; Gálvez, Erik; Clayden, Jonathan
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	2
Pages of publication	296 - 299
a	7.9594 ± 0.0008 Å
b	11.7961 ± 0.0011 Å
c	17.4102 ± 0.0016 Å
α	90°
β	98.137 ± 0.002°
γ	90°
Cell volume	1618.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	0.889
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
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.	1501898.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501898.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501898.cif
35240	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501898 via cif-deposit CGI script.	1501898.cif