Crystallography Open Database

Information card for entry 1513315

Preview

Coordinates	1513315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N2 O
Calculated formula	C11 H14 N2 O
SMILES	N(c1ccccc1)C(=O)N1CCCC1
Title of publication	Acetoacetanilides as masked isocyanates: facile and efficient synthesis of unsymmetrically substituted ureas
Authors of publication	Wei, Ying; Liu, Jing; Lin, Shaoxia; Ding, Hongqian; Liang, Fushun; Zhao, Baozhong
Journal of publication	Organic Letters
Year of publication	2010
Journal volume	12
Journal issue	19
Pages of publication	4220 - 4223
a	8.925 ± 0.005 Å
b	13.408 ± 0.007 Å
c	17.122 ± 0.009 Å
α	90°
β	91.162 ± 0.007°
γ	90°
Cell volume	2048.5 ± 1.9 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	0.274
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.2817
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	1503124
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297473 (current)	2025-01-26	cif: Fixing a few Z values and formulae	1513315.cif
218615	2019-09-20	cif/1/ Marked entry 1513315 as a duplicate of entry 1503124.	1513315.cif
218614	2019-09-20	cif/1/ Updated bibliographic information in entries 1503124, 1513315.	1513315.cif
176729	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.	1513315.cif
99232	2014-01-30	cif/ Adding structures of 1513315 via cif-deposit CGI script.	1513315.cif