Crystallography Open Database

Information card for entry 1507472

Preview

Coordinates	1507472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 N4 O
Calculated formula	C18 H24 N4 O
SMILES	c1(ccnc(c1)c1ccc(N)cc1NC(=O)C(C)(C)C)N(C)C
Title of publication	Selective Monoacylation of a Diamine Using Intramolecular Delivery by a DMAP Unit
Authors of publication	Kelly, T. Ross; Cavero, Marta
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	16
Pages of publication	2653
a	32.285 ± 0.004 Å
b	6.4839 ± 0.0009 Å
c	18.619 ± 0.002 Å
α	90°
β	117.533 ± 0.002°
γ	90°
Cell volume	3456.1 ± 0.7 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	0.0955
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.2359
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1507472.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.	1507472.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507472.cif
53993	2012-04-20	cif/ Adding structures of 1507472 via cif-deposit CGI script.	1507472.cif