Crystallography Open Database

Information card for entry 1503985

Preview

Coordinates	1503985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2 O3
Calculated formula	C19 H18 N2 O3
SMILES	c12[nH]c3c(c2cccc1)CCN1C(=O)C2=CCCC[C@]2([C@@H]31)C(=O)O.c12[nH]c3c(c2cccc1)CCN1C(=O)C2=CCCC[C@@]2([C@H]31)C(=O)O
Title of publication	One-step synthesis of complex nitrogen heterocycles from imines and alkyl-substituted maleic anhydrides.
Authors of publication	Tang, Yuchen; Fettinger, James C.; Shaw, Jared T.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	17
Pages of publication	3802 - 3805
a	9.9933 ± 0.001 Å
b	8.1292 ± 0.0008 Å
c	19.993 ± 0.0019 Å
α	90°
β	103.468 ± 0.002°
γ	90°
Cell volume	1579.5 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0695
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1503985.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503985.cif
39241	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503985 via cif-deposit CGI script.	1503985.cif